ISDA: 13MZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CUP

IUPAC Name: N-(2,4-dimethylphenyl)-N'-[(pyridin-4-yl)methyl]thiourea

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: S=C(NCc1ccncc1)Nc1ccccc1

InChI: InChI=1S/C13H13N3S/c17-13(16-12-4-2-1-3-5-12)15-10-11-6-8-14-9-7-11/h1-9H,10H2,(H2,15,16,17)

InChI Key: VUGOCNWJAQLFOT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H17 N3 S

Molecular weight: 271.381

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-(2,4-dimethylphenyl)-N'-[(pyridin-4-yl)methyl]thiourea
OpenEye OEToolkits	3.1.0.0	1-(2,4-dimethylphenyl)-3-(pyridin-4-ylmethyl)thiourea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1ccc(NC(=S)NCc2ccncc2)c(C)c1
InChI	InChI	1.06	InChI=1S/C15H17N3S/c1-11-3-4-14(12(2)9-11)18-15(19)17-10-13-5-7-16-8-6-13/h3-9H,10H2,1-2H3,(H2,17,18,19)
InChIKey	InChI	1.06	AVMBVPJDQAVSAV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(NC(=S)NCc2ccncc2)c(C)c1
SMILES	CACTVS	3.385	Cc1ccc(NC(=S)NCc2ccncc2)c(C)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc(c(c1)C)NC(=S)NCc2ccncc2
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(c(c1)C)NC(=S)NCc2ccncc2

Chemical Database Mapping

Database	Reference ID
PubChem	2807325
ZINC	ZINC000000079505