2-bromo-N-(3-carbamothioylphenyl)-4-chloro-N-methylbenzamide

C15H12BrClN2OS — CID 107987798

IUPAC2-bromo-N-(3-carbamothioylphenyl)-4-chloro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)cc1Br)c1cccc(C(N)=S)c1
InChIInChI=1S/C15H12BrClN2OS/c1-19(11-4-2-3-9(7-11)14(18)21)15(20)12-6-5-10(17)8-13(12)16/h2-8H,1H3,(H2,18,21)
InChIKeyZNHFVWAMOGYXJA-UHFFFAOYSA-N
MW383.70 g/mol
LogP4.01
Rot. Bonds3

About 2-bromo-N-(3-carbamothioylphenyl)-4-chloro-N-methylbenzamide

2-bromo-N-(3-carbamothioylphenyl)-4-chloro-N-methylbenzamide (PubChem CID 107987798) has the molecular formula C15H12BrClN2OS and a molecular weight of 383.70 g/mol. Its IUPAC name is 2-bromo-N-(3-carbamothioylphenyl)-4-chloro-N-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(3-carbamothioylphenyl)-4-chloro-N-methylbenzamide
PubChem CID107987798
Molecular FormulaC15H12BrClN2OS
Molecular Weight383.70 g/mol
Exact Mass381.95
IUPAC Name2-bromo-N-(3-carbamothioylphenyl)-4-chloro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)cc1Br)c1cccc(C(N)=S)c1
InChIInChI=1S/C15H12BrClN2OS/c1-19(11-4-2-3-9(7-11)14(18)21)15(20)12-6-5-10(17)8-13(12)16/h2-8H,1H3,(H2,18,21)
InChIKeyZNHFVWAMOGYXJA-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

N-(3-carbamothioylphenyl)-2-chloro-3-fluoro-N-methylbenzamide
CID 81453831
N-(3-carbamothioylphenyl)-N-methylbenzamide
CID 62969755
5-bromo-N-(3-carbamothioylphenyl)-N-methylthiophene-2-carboxamide
CID 62972030
N-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide
CID 62969759
methyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969639
N-(3-carbamothioylphenyl)-5-chloro-N-methylthiophene-2-carboxamide
CID 62972039
5-bromo-N-(3-carbamothioylphenyl)-N-methylfuran-2-carboxamide
CID 62969760
N-(3-carbamothioylphenyl)-3,5-dihydroxy-N-methylbenzamide
CID 107703258
2-bromo-N-[(3-carbamothioylphenyl)methyl]-4-chlorobenzamide
CID 107987788
N-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide
CID 62970983
N-(3-carbamothioylphenyl)-N-methylpyridine-2-carboxamide
CID 62970625
N-(3-carbamothioylphenyl)-N-methyl-1,2-oxazole-3-carboxamide
CID 55141561

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-carbamothioylphenyl)-4-chloro-N-methylbenzamide?
The IUPAC name of 2-bromo-N-(3-carbamothioylphenyl)-4-chloro-N-methylbenzamide (CID 107987798) is 2-bromo-N-(3-carbamothioylphenyl)-4-chloro-N-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(3-carbamothioylphenyl)-4-chloro-N-methylbenzamide?
The canonical SMILES for 2-bromo-N-(3-carbamothioylphenyl)-4-chloro-N-methylbenzamide is CN(C(=O)c1ccc(Cl)cc1Br)c1cccc(C(N)=S)c1.
What is the InChIKey of 2-bromo-N-(3-carbamothioylphenyl)-4-chloro-N-methylbenzamide?
The InChIKey is ZNHFVWAMOGYXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2OS/c1-19(11-4-2-3-9(7-11)14(18)21)15(20)12-6-5-10(17)8-13(12)16/h2-8H,1H3,(H2,18,21).
What are the key properties of 2-bromo-N-(3-carbamothioylphenyl)-4-chloro-N-methylbenzamide?
2-bromo-N-(3-carbamothioylphenyl)-4-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 2-bromo-N-(3-carbamothioylphenyl)-4-chloro-N-methylbenzamide is sourced from PubChem (CID 107987798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).