2-bromo-N-[(3-carbamothioylphenyl)methyl]-4-chlorobenzamide

C15H12BrClN2OS — CID 107987788

IUPAC2-bromo-N-[(3-carbamothioylphenyl)methyl]-4-chlorobenzamide
SMILESNC(=S)c1cccc(CNC(=O)c2ccc(Cl)cc2Br)c1
InChIInChI=1S/C15H12BrClN2OS/c16-13-7-11(17)4-5-12(13)15(20)19-8-9-2-1-3-10(6-9)14(18)21/h1-7H,8H2,(H2,18,21)(H,19,20)
InChIKeyUQZSKTROMWZRRH-UHFFFAOYSA-N
MW383.70 g/mol
LogP3.67
Rot. Bonds4

About 2-bromo-N-[(3-carbamothioylphenyl)methyl]-4-chlorobenzamide

2-bromo-N-[(3-carbamothioylphenyl)methyl]-4-chlorobenzamide (PubChem CID 107987788) has the molecular formula C15H12BrClN2OS and a molecular weight of 383.70 g/mol. Its IUPAC name is 2-bromo-N-[(3-carbamothioylphenyl)methyl]-4-chlorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[(3-carbamothioylphenyl)methyl]-4-chlorobenzamide
PubChem CID107987788
Molecular FormulaC15H12BrClN2OS
Molecular Weight383.70 g/mol
Exact Mass381.95
IUPAC Name2-bromo-N-[(3-carbamothioylphenyl)methyl]-4-chlorobenzamide
SMILESNC(=S)c1cccc(CNC(=O)c2ccc(Cl)cc2Br)c1
InChIInChI=1S/C15H12BrClN2OS/c16-13-7-11(17)4-5-12(13)15(20)19-8-9-2-1-3-10(6-9)14(18)21/h1-7H,8H2,(H2,18,21)(H,19,20)
InChIKeyUQZSKTROMWZRRH-UHFFFAOYSA-N
XLogP3.67
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.70
LogP ≤ 53.67
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-carbamothioylphenyl)methyl]-2,5-dichlorobenzamide
CID 62311605
2-bromo-4-chloro-N-[(3-hydroxyphenyl)methyl]benzamide
CID 103765522
N-[(3-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309839
N-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide
CID 106684933
2-bromo-N-[(3-chlorophenyl)methyl]-4-fluorobenzamide
CID 9209881
4,5-dibromo-N-[(3-carbamothioylphenyl)methyl]thiophene-2-carboxamide
CID 80536329
N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide
CID 81481451
N-[(3-carbamothioylphenyl)methyl]-3-fluoropyridine-4-carboxamide
CID 64949696
3-[(2-bromo-4-chloroanilino)methyl]benzamide
CID 80979619
2-bromo-N-(3-carbamothioylphenyl)-4-chloro-N-methylbenzamide
CID 107987798
N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide
CID 62311612
2-bromo-4-chloro-N-[(2-hydroxyphenyl)methyl]benzamide
CID 113257915

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-carbamothioylphenyl)methyl]-4-chlorobenzamide?
The IUPAC name of 2-bromo-N-[(3-carbamothioylphenyl)methyl]-4-chlorobenzamide (CID 107987788) is 2-bromo-N-[(3-carbamothioylphenyl)methyl]-4-chlorobenzamide.
What is the SMILES notation for 2-bromo-N-[(3-carbamothioylphenyl)methyl]-4-chlorobenzamide?
The canonical SMILES for 2-bromo-N-[(3-carbamothioylphenyl)methyl]-4-chlorobenzamide is NC(=S)c1cccc(CNC(=O)c2ccc(Cl)cc2Br)c1.
What is the InChIKey of 2-bromo-N-[(3-carbamothioylphenyl)methyl]-4-chlorobenzamide?
The InChIKey is UQZSKTROMWZRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2OS/c16-13-7-11(17)4-5-12(13)15(20)19-8-9-2-1-3-10(6-9)14(18)21/h1-7H,8H2,(H2,18,21)(H,19,20).
What are the key properties of 2-bromo-N-[(3-carbamothioylphenyl)methyl]-4-chlorobenzamide?
2-bromo-N-[(3-carbamothioylphenyl)methyl]-4-chlorobenzamide has a molecular weight of 383.70 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-carbamothioylphenyl)methyl]-4-chlorobenzamide is sourced from PubChem (CID 107987788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).