ISDA: 7INF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1COQ

IUPAC Name: 2,4-difluorobenzene-1-carbothioamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C7 H5 F2 N S

Molecular weight: 173.183

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2,4-difluorobenzene-1-carbothioamide
OpenEye OEToolkits	3.1.0.0	2,4-bis(fluoranyl)benzenecarbothioamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	S=C(N)c1ccc(F)cc1F
InChI	InChI	1.06	InChI=1S/C7H5F2NS/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H2,10,11)
InChIKey	InChI	1.06	MOHAZBCWHUCIEX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=S)c1ccc(F)cc1F
SMILES	CACTVS	3.385	NC(=S)c1ccc(F)cc1F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1F)F)C(=S)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1F)F)C(=S)N

Chemical Database Mapping

Database	Reference ID
PubChem	2781868
SureChEMBL	2034076