3-amino-N-(2-bromo-4-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide

C16H15BrN2OS — CID 62877034

IUPAC3-amino-N-(2-bromo-4-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide
SMILESCc1ccc(NC(=O)C(C(N)=S)c2ccccc2)c(Br)c1
InChIInChI=1S/C16H15BrN2OS/c1-10-7-8-13(12(17)9-10)19-16(20)14(15(18)21)11-5-3-2-4-6-11/h2-9,14H,1H3,(H2,18,21)(H,19,20)
InChIKeyBFZQPGMUTMFNCS-UHFFFAOYSA-N
MW363.28 g/mol
LogP3.77
Rot. Bonds4

About 3-amino-N-(2-bromo-4-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide

3-amino-N-(2-bromo-4-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide (PubChem CID 62877034) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is 3-amino-N-(2-bromo-4-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(2-bromo-4-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide
PubChem CID62877034
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name3-amino-N-(2-bromo-4-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide
SMILESCc1ccc(NC(=O)C(C(N)=S)c2ccccc2)c(Br)c1
InChIInChI=1S/C16H15BrN2OS/c1-10-7-8-13(12(17)9-10)19-16(20)14(15(18)21)11-5-3-2-4-6-11/h2-9,14H,1H3,(H2,18,21)(H,19,20)
InChIKeyBFZQPGMUTMFNCS-UHFFFAOYSA-N
XLogP3.77
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.77
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-(2-bromo-4-methylphenyl)-2,2-diphenylacetamide
CID 1001609
N-(2-bromo-4-methylphenyl)-2-(dimethylamino)-2-phenylacetamide
CID 110426047
2-amino-N-(2-bromo-4-methylphenyl)-2-(4-methylphenyl)acetamide
CID 106312006
3-amino-N-(2-chloro-4-iodophenyl)-2-phenyl-3-sulfanylidenepropanamide
CID 107605681
3-amino-N-(2-methoxyphenyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877208
N'-benzhydryl-N-(2-bromo-4-methylphenyl)oxamide
CID 108508121
N-(2-bromo-4-methylphenyl)-3-phenylbutanamide
CID 47096965
N-(2-bromo-4-methylphenyl)benzenecarbothioamide
CID 102044328
N-(2-bromo-4-methylphenyl)-2-chloropropanamide
CID 18877665
N-(2-bromo-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107019806
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7834241
2-(2-bromo-4-methylanilino)-2-phenylacetic acid
CID 103231663

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-bromo-4-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(2-bromo-4-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide (CID 62877034) is 3-amino-N-(2-bromo-4-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(2-bromo-4-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(2-bromo-4-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide is Cc1ccc(NC(=O)C(C(N)=S)c2ccccc2)c(Br)c1.
What is the InChIKey of 3-amino-N-(2-bromo-4-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide?
The InChIKey is BFZQPGMUTMFNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c1-10-7-8-13(12(17)9-10)19-16(20)14(15(18)21)11-5-3-2-4-6-11/h2-9,14H,1H3,(H2,18,21)(H,19,20).
What are the key properties of 3-amino-N-(2-bromo-4-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide?
3-amino-N-(2-bromo-4-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide has a molecular weight of 363.28 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-bromo-4-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 62877034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).