N-(4-bromo-2-methylphenyl)-2-sulfanylbenzamide

C14H12BrNOS — CID 113220443

IUPACN-(4-bromo-2-methylphenyl)-2-sulfanylbenzamide
SMILESCc1cc(Br)ccc1NC(=O)c1ccccc1S
InChIInChI=1S/C14H12BrNOS/c1-9-8-10(15)6-7-12(9)16-14(17)11-4-2-3-5-13(11)18/h2-8,18H,1H3,(H,16,17)
InChIKeyDSQRPISSZAZUDU-UHFFFAOYSA-N
MW322.23 g/mol
LogP4.30
Rot. Bonds2

About N-(4-bromo-2-methylphenyl)-2-sulfanylbenzamide

N-(4-bromo-2-methylphenyl)-2-sulfanylbenzamide (PubChem CID 113220443) has the molecular formula C14H12BrNOS and a molecular weight of 322.23 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-sulfanylbenzamide
PubChem CID113220443
Molecular FormulaC14H12BrNOS
Molecular Weight322.23 g/mol
Exact Mass320.98
IUPAC NameN-(4-bromo-2-methylphenyl)-2-sulfanylbenzamide
SMILESCc1cc(Br)ccc1NC(=O)c1ccccc1S
InChIInChI=1S/C14H12BrNOS/c1-9-8-10(15)6-7-12(9)16-14(17)11-4-2-3-5-13(11)18/h2-8,18H,1H3,(H,16,17)
InChIKeyDSQRPISSZAZUDU-UHFFFAOYSA-N
XLogP4.30
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(4-bromo-2-methylphenyl)-2-methylbenzamide
CID 43629933
N-(4-bromo-2-methylphenyl)-2-ethylsulfanylbenzamide
CID 4631177
5-bromo-N-(4-bromo-2-methylphenyl)naphthalene-1-carboxamide
CID 3475796
5-bromo-N-(4-bromo-2-methylphenyl)-2-chlorobenzamide
CID 3480420
N-(4-bromo-2-methylphenyl)-2,4-dimethylbenzamide
CID 953255
N-(4-bromo-2-propan-2-ylphenyl)-2-methylbenzamide
CID 804702
N-(4-bromo-2-methylphenyl)-3-fluoro-2-(methylamino)benzamide
CID 62649691
5-bromo-2-methyl-N-(2-methylphenyl)benzamide
CID 65307068
N-(4-bromo-2-methylphenyl)-5-methyl-2-(methylamino)benzamide
CID 62509130
N-(4-bromo-2-methylphenyl)-5-fluoro-2-methylbenzamide
CID 60705568
1-(4-bromo-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894214
4-bromo-N-(4-bromo-2,6-dimethylphenyl)-2-sulfanylbenzamide
CID 107031288

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-sulfanylbenzamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-sulfanylbenzamide (CID 113220443) is N-(4-bromo-2-methylphenyl)-2-sulfanylbenzamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-sulfanylbenzamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-sulfanylbenzamide is Cc1cc(Br)ccc1NC(=O)c1ccccc1S.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-sulfanylbenzamide?
The InChIKey is DSQRPISSZAZUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNOS/c1-9-8-10(15)6-7-12(9)16-14(17)11-4-2-3-5-13(11)18/h2-8,18H,1H3,(H,16,17).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-sulfanylbenzamide?
N-(4-bromo-2-methylphenyl)-2-sulfanylbenzamide has a molecular weight of 322.23 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-sulfanylbenzamide is sourced from PubChem (CID 113220443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).