N-(2-bromo-4-carbamothioylphenyl)-3-phenylpropanamide

C16H15BrN2OS — CID 107789510

IUPACN-(2-bromo-4-carbamothioylphenyl)-3-phenylpropanamide
SMILESNC(=S)c1ccc(NC(=O)CCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H15BrN2OS/c17-13-10-12(16(18)21)7-8-14(13)19-15(20)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H2,18,21)(H,19,20)
InChIKeyZFNUBPUFTLGUCE-UHFFFAOYSA-N
MW363.28 g/mol
LogP3.65
Rot. Bonds5

About N-(2-bromo-4-carbamothioylphenyl)-3-phenylpropanamide

N-(2-bromo-4-carbamothioylphenyl)-3-phenylpropanamide (PubChem CID 107789510) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is N-(2-bromo-4-carbamothioylphenyl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(2-bromo-4-carbamothioylphenyl)-3-phenylpropanamide
PubChem CID107789510
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC NameN-(2-bromo-4-carbamothioylphenyl)-3-phenylpropanamide
SMILESNC(=S)c1ccc(NC(=O)CCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H15BrN2OS/c17-13-10-12(16(18)21)7-8-14(13)19-15(20)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H2,18,21)(H,19,20)
InChIKeyZFNUBPUFTLGUCE-UHFFFAOYSA-N
XLogP3.65
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.65
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-(4-carbamothioyl-2-chlorophenyl)-3-phenylpropanamide
CID 107808479
N-(2-bromo-4-methylphenyl)-3-phenylpropanamide
CID 730069
N-(2-bromo-4-carbamothioylphenyl)propanamide
CID 107789663
N-(2-bromo-4-carbamothioylphenyl)-2-(2-chlorophenyl)acetamide
CID 107789853
3,4-bis(3-phenylpropanoylamino)benzoate
CID 6980736
N-(2-bromo-4-carbamothioylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 107789933
2-(4-carbamothioylphenyl)-N-(2,4-dibromophenyl)acetamide
CID 63591399
3-hydroxy-4-(3-phenylpropanoylamino)benzoic acid
CID 60826360
N-(4-carbamothioylphenyl)-4-phenylbutanamide
CID 28939713
3-(2-bromo-4-carbamothioylanilino)propanamide
CID 82804027
3-bromo-N-(2-bromo-4-carbamothioylphenyl)benzamide
CID 107789578
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 4945760

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-carbamothioylphenyl)-3-phenylpropanamide?
The IUPAC name of N-(2-bromo-4-carbamothioylphenyl)-3-phenylpropanamide (CID 107789510) is N-(2-bromo-4-carbamothioylphenyl)-3-phenylpropanamide.
What is the SMILES notation for N-(2-bromo-4-carbamothioylphenyl)-3-phenylpropanamide?
The canonical SMILES for N-(2-bromo-4-carbamothioylphenyl)-3-phenylpropanamide is NC(=S)c1ccc(NC(=O)CCc2ccccc2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-carbamothioylphenyl)-3-phenylpropanamide?
The InChIKey is ZFNUBPUFTLGUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c17-13-10-12(16(18)21)7-8-14(13)19-15(20)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H2,18,21)(H,19,20).
What are the key properties of N-(2-bromo-4-carbamothioylphenyl)-3-phenylpropanamide?
N-(2-bromo-4-carbamothioylphenyl)-3-phenylpropanamide has a molecular weight of 363.28 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-carbamothioylphenyl)-3-phenylpropanamide is sourced from PubChem (CID 107789510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).