N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide

C15H12ClFN2OS — CID 886248

IUPACN-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H12ClFN2OS/c1-9-4-2-3-5-11(9)14(20)19-15(21)18-10-6-7-13(17)12(16)8-10/h2-8H,1H3,(H2,18,19,20,21)
InChIKeyUIRNPBBVXLSVLA-UHFFFAOYSA-N
MW322.79 g/mol
LogP3.91
Rot. Bonds2

About N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide

N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide (PubChem CID 886248) has the molecular formula C15H12ClFN2OS and a molecular weight of 322.79 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide
PubChem CID886248
Molecular FormulaC15H12ClFN2OS
Molecular Weight322.79 g/mol
Exact Mass322.03
IUPAC NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H12ClFN2OS/c1-9-4-2-3-5-11(9)14(20)19-15(21)18-10-6-7-13(17)12(16)8-10/h2-8H,1H3,(H2,18,19,20,21)
InChIKeyUIRNPBBVXLSVLA-UHFFFAOYSA-N
XLogP3.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide
CID 2980635
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045856
2-chloro-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26167249
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918687
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947158
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide
CID 4629267
N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide
CID 881377
N-(3-chloro-4-fluorophenyl)-2-fluoro-3-methylbenzamide
CID 80719146
5-[2-chloro-5-[(2-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688438
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylbenzamide
CID 1395474
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 17109997
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 26167245

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide (CID 886248) is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide?
The InChIKey is UIRNPBBVXLSVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2OS/c1-9-4-2-3-5-11(9)14(20)19-15(21)18-10-6-7-13(17)12(16)8-10/h2-8H,1H3,(H2,18,19,20,21).
What are the key properties of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide?
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide has a molecular weight of 322.79 g/mol, XLogP of 3.91, 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]-2-methylbenzamide is sourced from PubChem (CID 886248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).