N-[(2-bromophenyl)carbamothioyl]-3-phenylpropanamide

C16H15BrN2OS — CID 2210189

IUPACN-[(2-bromophenyl)carbamothioyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC(=S)Nc1ccccc1Br
InChIInChI=1S/C16H15BrN2OS/c17-13-8-4-5-9-14(13)18-16(21)19-15(20)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,18,19,20,21)
InChIKeyMEARWRYSHJHXJC-UHFFFAOYSA-N
MW363.28 g/mol
LogP3.89
Rot. Bonds4

About N-[(2-bromophenyl)carbamothioyl]-3-phenylpropanamide

N-[(2-bromophenyl)carbamothioyl]-3-phenylpropanamide (PubChem CID 2210189) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is N-[(2-bromophenyl)carbamothioyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)carbamothioyl]-3-phenylpropanamide
PubChem CID2210189
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC NameN-[(2-bromophenyl)carbamothioyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC(=S)Nc1ccccc1Br
InChIInChI=1S/C16H15BrN2OS/c17-13-8-4-5-9-14(13)18-16(21)19-15(20)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,18,19,20,21)
InChIKeyMEARWRYSHJHXJC-UHFFFAOYSA-N
XLogP3.89
TPSA41.13 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 ≤ 53.89
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'-Phenyl-N-benzoylthiourea
CID 728148
N-(phenylcarbamothioyl)cyclohexanecarboxamide
CID 797446
N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide
CID 2362359
N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 2375679
N-[(2-bromo-4-propan-2-ylphenyl)carbamothioyl]adamantane-1-carboxamide
CID 168294100
N-[(4-bromophenyl)carbamothioyl]benzamide
CID 761276
N-[(3-methylphenyl)carbamothioyl]-3-phenylpropanamide
CID 833601
N-[(4-bromo-3-methylphenyl)carbamothioyl]-3-methylbutanamide
CID 833919
N-[(4-bromophenyl)carbamothioyl]cyclohexanecarboxamide
CID 886172
N-[(3-acetylphenyl)carbamothioyl]-4-bromobenzamide
CID 1348860
N-[ethyl(phenyl)carbamothioyl]-3-phenylpropanamide
CID 1791077
N-[(4-bromo-2-methylphenyl)carbamothioyl]hexanamide
CID 1798157

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)carbamothioyl]-3-phenylpropanamide?
The IUPAC name of N-[(2-bromophenyl)carbamothioyl]-3-phenylpropanamide (CID 2210189) is N-[(2-bromophenyl)carbamothioyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(2-bromophenyl)carbamothioyl]-3-phenylpropanamide?
The canonical SMILES for N-[(2-bromophenyl)carbamothioyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NC(=S)Nc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)carbamothioyl]-3-phenylpropanamide?
The InChIKey is MEARWRYSHJHXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c17-13-8-4-5-9-14(13)18-16(21)19-15(20)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,18,19,20,21).
What are the key properties of N-[(2-bromophenyl)carbamothioyl]-3-phenylpropanamide?
N-[(2-bromophenyl)carbamothioyl]-3-phenylpropanamide has a molecular weight of 363.28 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)carbamothioyl]-3-phenylpropanamide is sourced from PubChem (CID 2210189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).