2-chloro-4-fluorobenzenecarbothioamide

C7H5ClFNS — CID 46779076

IUPAC2-chloro-4-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(F)cc1Cl
InChIInChI=1S/C7H5ClFNS/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H2,10,11)
InChIKeyVEHMYIBLXVOBAT-UHFFFAOYSA-N
MW189.64 g/mol
LogP2.11
Rot. Bonds1

About 2-chloro-4-fluorobenzenecarbothioamide

2-chloro-4-fluorobenzenecarbothioamide (PubChem CID 46779076) has the molecular formula C7H5ClFNS and a molecular weight of 189.64 g/mol. Its IUPAC name is 2-chloro-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-fluorobenzenecarbothioamide
PubChem CID46779076
Molecular FormulaC7H5ClFNS
Molecular Weight189.64 g/mol
Exact Mass188.98
IUPAC Name2-chloro-4-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(F)cc1Cl
InChIInChI=1S/C7H5ClFNS/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H2,10,11)
InChIKeyVEHMYIBLXVOBAT-UHFFFAOYSA-N
XLogP2.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-chloro-4-fluorobenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-difluorobenzenecarbothioamide
CID 2781868
2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide
CID 62948650
2-chloro-4-fluorobenzenecarboximidamide
CID 3626359
2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948121
4-bromo-2-(2-chloro-4-fluoroanilino)benzenecarbothioamide
CID 114902751
4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide
CID 102724336
N-(3-amino-3-sulfanylidenepropyl)-2-chloro-4-fluorobenzamide
CID 62666116
2-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 55152060
2-carbamothioyl-5-fluorobenzoic acid
CID 82670733
2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide
CID 62947464
2-[(2-chloro-4-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292648
(2-chloro-4-fluorophenyl)thiourea
CID 28888219

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluorobenzenecarbothioamide?
The IUPAC name of 2-chloro-4-fluorobenzenecarbothioamide (CID 46779076) is 2-chloro-4-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-fluorobenzenecarbothioamide?
The canonical SMILES for 2-chloro-4-fluorobenzenecarbothioamide is NC(=S)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluorobenzenecarbothioamide?
The InChIKey is VEHMYIBLXVOBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClFNS/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H2,10,11).
What are the key properties of 2-chloro-4-fluorobenzenecarbothioamide?
2-chloro-4-fluorobenzenecarbothioamide has a molecular weight of 189.64 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 46779076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).