ISDA: 28IS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JY7

IUPAC Name: (E)-2-(4-(4-hexyl-2-hydroxyphenoxy)benzylidene)hydrazine-1-carbothioamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Oc2ccccc2)cc1

InChI: InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H

InChI Key: USIUVYZYUHIAEV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H25 N3 O2 S

Molecular weight: 371.496

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 11

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[(~{E})-[4-(4-hexyl-2-oxidanyl-phenoxy)phenyl]methylideneamino]thiourea

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H25N3O2S/c1-2-3-4-5-6-15-9-12-19(18(24)13-15)25-17-10-7-16(8-11-17)14-22-23-20(21)26/h7-14,24H,2-6H2,1H3,(H3,21,23,26)/b22-14+
InChIKey	InChI	1.06	SZISEOWVMTUGDL-HYARGMPZSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCc1ccc(Oc2ccc(cc2)/C=N/NC(N)=S)c(O)c1
SMILES	CACTVS	3.385	CCCCCCc1ccc(Oc2ccc(cc2)C=NNC(N)=S)c(O)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)/C=N/NC(=S)N
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)C=NNC(=S)N