N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide

C16H14ClFN2OS — CID 918687

IUPACN-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C16H14ClFN2OS/c1-9-5-10(2)7-11(6-9)15(21)20-16(22)19-12-3-4-14(18)13(17)8-12/h3-8H,1-2H3,(H2,19,20,21,22)
InChIKeyLVMGAIJJPAINPZ-UHFFFAOYSA-N
MW336.82 g/mol
LogP4.22
Rot. Bonds2

About N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide

N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide (PubChem CID 918687) has the molecular formula C16H14ClFN2OS and a molecular weight of 336.82 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
PubChem CID918687
Molecular FormulaC16H14ClFN2OS
Molecular Weight336.82 g/mol
Exact Mass336.05
IUPAC NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C16H14ClFN2OS/c1-9-5-10(2)7-11(6-9)15(21)20-16(22)19-12-3-4-14(18)13(17)8-12/h3-8H,1-2H3,(H2,19,20,21,22)
InChIKeyLVMGAIJJPAINPZ-UHFFFAOYSA-N
XLogP4.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide 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

N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918716
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918711
N-(3-chloro-4-fluorophenyl)-3,5-dimethylbenzamide
CID 918547
2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 28687379
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1242386
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide
CID 886248
3,5-dichloro-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
CID 17133786
3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
CID 918770
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 2206227
methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate
CID 918694
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide
CID 2980635
N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918692

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide (CID 918687) is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide?
The InChIKey is LVMGAIJJPAINPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2OS/c1-9-5-10(2)7-11(6-9)15(21)20-16(22)19-12-3-4-14(18)13(17)8-12/h3-8H,1-2H3,(H2,19,20,21,22).
What are the key properties of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide?
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide has a molecular weight of 336.82 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 918687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).