N-[2-(benzenecarbonothioyl)-4-methylphenyl]-2-bromoacetamide

C16H14BrNOS — CID 154369809

IUPACN-[2-(benzenecarbonothioyl)-4-methylphenyl]-2-bromoacetamide
SMILESCc1ccc(NC(=O)CBr)c(C(=S)c2ccccc2)c1
InChIInChI=1S/C16H14BrNOS/c1-11-7-8-14(18-15(19)10-17)13(9-11)16(20)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyVKKOXRSVVUMCIV-UHFFFAOYSA-N
MW348.27 g/mol
LogP4.09
Rot. Bonds4

About N-[2-(benzenecarbonothioyl)-4-methylphenyl]-2-bromoacetamide

N-[2-(benzenecarbonothioyl)-4-methylphenyl]-2-bromoacetamide (PubChem CID 154369809) has the molecular formula C16H14BrNOS and a molecular weight of 348.27 g/mol. Its IUPAC name is N-[2-(benzenecarbonothioyl)-4-methylphenyl]-2-bromoacetamide.

Molecular Properties

Compound NameN-[2-(benzenecarbonothioyl)-4-methylphenyl]-2-bromoacetamide
PubChem CID154369809
Molecular FormulaC16H14BrNOS
Molecular Weight348.27 g/mol
Exact Mass347.00
IUPAC NameN-[2-(benzenecarbonothioyl)-4-methylphenyl]-2-bromoacetamide
SMILESCc1ccc(NC(=O)CBr)c(C(=S)c2ccccc2)c1
InChIInChI=1S/C16H14BrNOS/c1-11-7-8-14(18-15(19)10-17)13(9-11)16(20)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyVKKOXRSVVUMCIV-UHFFFAOYSA-N
XLogP4.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(2-chloro-4-methylphenyl)acetamide
CID 63678891
2-bromo-N-(2-ethenyl-4-methylphenyl)acetamide
CID 142055237
bromo N-[4-methyl-2-[3-(4-methylphenyl)-3-oxopropanoyl]phenyl]carbamodithioate
CID 91550100
2-bromo-N-(2-chloro-5-methylphenyl)acetamide
CID 82111012
N-(4-benzoyl-3-fluoro-2-methylphenyl)-2-bromoacetamide
CID 139882137
N-(2-benzoyl-4-methylphenyl)-2-piperidin-1-ylacetamide
CID 1360092
4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid
CID 54867962
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
N-(2-benzoyl-4-bromophenyl)-2-(2,4-dimethylphenyl)acetamide
CID 41099780
N-[2-[(2-cyanoacetyl)amino]-4-methylphenyl]benzamide
CID 168521332
N-(2-benzoyl-4-methylphenyl)-2-(4-ethoxyphenyl)acetamide
CID 8719623
4-(benzenesulfonyl)-N-(2-benzoyl-4-methylphenyl)butanamide
CID 16804021

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenecarbonothioyl)-4-methylphenyl]-2-bromoacetamide?
The IUPAC name of N-[2-(benzenecarbonothioyl)-4-methylphenyl]-2-bromoacetamide (CID 154369809) is N-[2-(benzenecarbonothioyl)-4-methylphenyl]-2-bromoacetamide.
What is the SMILES notation for N-[2-(benzenecarbonothioyl)-4-methylphenyl]-2-bromoacetamide?
The canonical SMILES for N-[2-(benzenecarbonothioyl)-4-methylphenyl]-2-bromoacetamide is Cc1ccc(NC(=O)CBr)c(C(=S)c2ccccc2)c1.
What is the InChIKey of N-[2-(benzenecarbonothioyl)-4-methylphenyl]-2-bromoacetamide?
The InChIKey is VKKOXRSVVUMCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNOS/c1-11-7-8-14(18-15(19)10-17)13(9-11)16(20)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of N-[2-(benzenecarbonothioyl)-4-methylphenyl]-2-bromoacetamide?
N-[2-(benzenecarbonothioyl)-4-methylphenyl]-2-bromoacetamide has a molecular weight of 348.27 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenecarbonothioyl)-4-methylphenyl]-2-bromoacetamide is sourced from PubChem (CID 154369809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).