ISDA: 7IND

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1COO

IUPAC Name: 4-fluorobenzene-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 H6 F N S

Molecular weight: 155.193

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-fluorobenzene-1-carbothioamide
OpenEye OEToolkits	3.1.0.0	4-fluoranylbenzenecarbothioamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	S=C(N)c1ccc(F)cc1
InChI	InChI	1.06	InChI=1S/C7H6FNS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
InChIKey	InChI	1.06	VQFOHZWOKJQOGO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=S)c1ccc(F)cc1
SMILES	CACTVS	3.385	NC(=S)c1ccc(F)cc1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C(=S)N)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C(=S)N)F

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5201008
PubChem	737223
ChEBI	CHEBI:194797
SureChEMBL	353975,8261014