3-bromo-N-(2-carbamothioylphenyl)-5-chloro-N-methylbenzamide

C15H12BrClN2OS — CID 107939056

IUPAC3-bromo-N-(2-carbamothioylphenyl)-5-chloro-N-methylbenzamide
SMILESCN(C(=O)c1cc(Cl)cc(Br)c1)c1ccccc1C(N)=S
InChIInChI=1S/C15H12BrClN2OS/c1-19(13-5-3-2-4-12(13)14(18)21)15(20)9-6-10(16)8-11(17)7-9/h2-8H,1H3,(H2,18,21)
InChIKeyPDBJTERZOPSLLJ-UHFFFAOYSA-N
MW383.70 g/mol
LogP4.01
Rot. Bonds3

About 3-bromo-N-(2-carbamothioylphenyl)-5-chloro-N-methylbenzamide

3-bromo-N-(2-carbamothioylphenyl)-5-chloro-N-methylbenzamide (PubChem CID 107939056) has the molecular formula C15H12BrClN2OS and a molecular weight of 383.70 g/mol. Its IUPAC name is 3-bromo-N-(2-carbamothioylphenyl)-5-chloro-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-carbamothioylphenyl)-5-chloro-N-methylbenzamide
PubChem CID107939056
Molecular FormulaC15H12BrClN2OS
Molecular Weight383.70 g/mol
Exact Mass381.95
IUPAC Name3-bromo-N-(2-carbamothioylphenyl)-5-chloro-N-methylbenzamide
SMILESCN(C(=O)c1cc(Cl)cc(Br)c1)c1ccccc1C(N)=S
InChIInChI=1S/C15H12BrClN2OS/c1-19(13-5-3-2-4-12(13)14(18)21)15(20)9-6-10(16)8-11(17)7-9/h2-8H,1H3,(H2,18,21)
InChIKeyPDBJTERZOPSLLJ-UHFFFAOYSA-N
XLogP4.01
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.70
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide
CID 107961851
N-(2-carbamothioylphenyl)-3-chloro-N,2-dimethylbenzamide
CID 107096857
N-(2-carbamothioylphenyl)-3-chloro-2-fluoro-N-methylbenzamide
CID 81265838
N-(2-carbamothioylphenyl)-2,6-dihydroxy-N-methylbenzamide
CID 107688738
N-(2-carbamothioylphenyl)-2,3-dihydroxy-N-methylbenzamide
CID 114343651
2-[(3-chlorobenzoyl)-methylamino]benzoic acid
CID 16771040
3,5-dibromo-N-(2-methoxyphenyl)-N-methylbenzamide
CID 103908080
3-bromo-5-chloro-N-methyl-N-(2-phenylethyl)benzamide
CID 103826656
3-bromo-5-chloro-N-ethyl-N-methylbenzamide
CID 103826781
(3-bromo-5-chlorophenyl)-(2-methylphenyl)methanone
CID 107944273
3-bromo-5-chloro-N-[2-(dimethylamino)phenyl]benzamide
CID 107951985
3-bromo-5-chlorobenzamide
CID 53417471

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-carbamothioylphenyl)-5-chloro-N-methylbenzamide?
The IUPAC name of 3-bromo-N-(2-carbamothioylphenyl)-5-chloro-N-methylbenzamide (CID 107939056) is 3-bromo-N-(2-carbamothioylphenyl)-5-chloro-N-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(2-carbamothioylphenyl)-5-chloro-N-methylbenzamide?
The canonical SMILES for 3-bromo-N-(2-carbamothioylphenyl)-5-chloro-N-methylbenzamide is CN(C(=O)c1cc(Cl)cc(Br)c1)c1ccccc1C(N)=S.
What is the InChIKey of 3-bromo-N-(2-carbamothioylphenyl)-5-chloro-N-methylbenzamide?
The InChIKey is PDBJTERZOPSLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2OS/c1-19(13-5-3-2-4-12(13)14(18)21)15(20)9-6-10(16)8-11(17)7-9/h2-8H,1H3,(H2,18,21).
What are the key properties of 3-bromo-N-(2-carbamothioylphenyl)-5-chloro-N-methylbenzamide?
3-bromo-N-(2-carbamothioylphenyl)-5-chloro-N-methylbenzamide has a molecular weight of 383.70 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-carbamothioylphenyl)-5-chloro-N-methylbenzamide is sourced from PubChem (CID 107939056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).