3BT

2-{2-[3-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-ISOTHIOUREA

Created:	1999-09-23
Last modified:	2020-06-05

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1 entries where 3BT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	6

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Chemical Component Summary
Name	2-{2-[3-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-ISOTHIOUREA
Synonyms	S,S'-(1,3-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA
Systematic Name (OpenEye OEToolkits)	2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethylsulfanylmethanimidamide
Formula	C₁₂ H₁₈ N₄ S₂
Molecular Weight	282.428
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	S(C(=[N@H])N)CCc1cccc(c1)CCSC(=[N@H])N
SMILES	CACTVS	3.341	NC(=N)SCCc1cccc(CCSC(N)=N)c1
SMILES	OpenEye OEToolkits	1.5.0	[H]N=C(N)SCCc1cccc(c1)CCSC(=N)N
Canonical SMILES	CACTVS	3.341	NC(=N)SCCc1cccc(CCSC(N)=N)c1
Canonical SMILES	OpenEye OEToolkits	1.5.0	[H]/N=C(\N)/SCCc1cccc(c1)CCSC(=N)N
InChI	InChI	1.03	InChI=1S/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16)
InChIKey	InChI	1.03	YEUSLPIIQGZHQB-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB03910
Name	S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea
Groups	experimental
Synonyms	S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Nitric oxide synthase, inducible	MACPWKFLFKTKFHQYAMNGEKDINNNVEKAPCATSSPVTQDDLQYHNLS...	unknown	inhibitor
Nitric oxide synthase 3	MGNLKSVAQEPGPPCGLGLGLGLGLCGKQGPATPAPEPSRAPASLLPPAP...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682