3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide

C15H12BrClN2OS — CID 3376205

IUPAC3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2)cc1Br
InChIInChI=1S/C15H12BrClN2OS/c1-9-5-6-10(7-13(9)16)14(20)19-15(21)18-12-4-2-3-11(17)8-12/h2-8H,1H3,(H2,18,19,20,21)
InChIKeyBLKITCHJGZCEKC-UHFFFAOYSA-N
MW383.70 g/mol
LogP4.54
Rot. Bonds2

About 3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide

3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide (PubChem CID 3376205) has the molecular formula C15H12BrClN2OS and a molecular weight of 383.70 g/mol. Its IUPAC name is 3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide
PubChem CID3376205
Molecular FormulaC15H12BrClN2OS
Molecular Weight383.70 g/mol
Exact Mass381.95
IUPAC Name3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2)cc1Br
InChIInChI=1S/C15H12BrClN2OS/c1-9-5-6-10(7-13(9)16)14(20)19-15(21)18-12-4-2-3-11(17)8-12/h2-8H,1H3,(H2,18,19,20,21)
InChIKeyBLKITCHJGZCEKC-UHFFFAOYSA-N
XLogP4.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.70
LogP ≤ 54.54
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

3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355660
N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 4578829
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-methylbenzamide
CID 46762150
N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 883458
3-bromo-4-methyl-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17227949
3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoate
CID 6945222
3-bromo-4-methyl-N-[[4-[(E)-2-phenylethenyl]phenyl]carbamothioyl]benzamide
CID 6232744
N-[(3,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 2278928
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
N-[(3-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 1344751
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 22776187
3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 3371984

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide (CID 3376205) is 3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide?
The InChIKey is BLKITCHJGZCEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2OS/c1-9-5-6-10(7-13(9)16)14(20)19-15(21)18-12-4-2-3-11(17)8-12/h2-8H,1H3,(H2,18,19,20,21).
What are the key properties of 3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide?
3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide has a molecular weight of 383.70 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 3376205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).