ISDA: 13NA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CUQ

IUPAC Name: 3-(1H-pyrrol-1-yl)benzene-1-carbothioamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-n2cccc2)cc1

InChI: InChI=1S/C10H9N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-9H

InChI Key: GEZGAZKEOUKLBR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H10 N2 S

Molecular weight: 202.275

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	3-(1H-pyrrol-1-yl)benzene-1-carbothioamide
OpenEye OEToolkits	3.1.0.0	3-pyrrol-1-ylbenzenecarbothioamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=S)c1cccc(c1)n1cccc1
InChI	InChI	1.06	InChI=1S/C11H10N2S/c12-11(14)9-4-3-5-10(8-9)13-6-1-2-7-13/h1-8H,(H2,12,14)
InChIKey	InChI	1.06	LKZUYCBQOPNMNQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=S)c1cccc(c1)n2cccc2
SMILES	CACTVS	3.385	NC(=S)c1cccc(c1)n2cccc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccn(c1)c2cccc(c2)C(=S)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccn(c1)c2cccc(c2)C(=S)N

Chemical Database Mapping