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

C16H15BrN2OS — CID 2226419

IUPACN-[(3-bromophenyl)carbamothioyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C16H15BrN2OS/c17-13-7-4-8-14(11-13)18-16(21)19-15(20)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H2,18,19,20,21)
InChIKeyFYSIDAKRJLWCQF-UHFFFAOYSA-N
MW363.28 g/mol
LogP3.89
Rot. Bonds4

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

N-[(3-bromophenyl)carbamothioyl]-3-phenylpropanamide (PubChem CID 2226419) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is N-[(3-bromophenyl)carbamothioyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)carbamothioyl]-3-phenylpropanamide
PubChem CID2226419
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC NameN-[(3-bromophenyl)carbamothioyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C16H15BrN2OS/c17-13-7-4-8-14(11-13)18-16(21)19-15(20)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H2,18,19,20,21)
InChIKeyFYSIDAKRJLWCQF-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

3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129
2,2-dimethyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17204688
3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17233671
N-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188395
3-phenyl-N-[[3-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168674
N-[(4-acetamidophenyl)carbamothioyl]-3-phenylpropanamide
CID 916922
butyl 3-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 19187871
3-phenyl-N-[(3-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]propanamide
CID 2962070
methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 4628169
3-(3-aminophenyl)-N-(3-bromophenyl)propanamide
CID 28713600
3-[(2-phenylacetyl)carbamothioylamino]benzamide
CID 26160937
N-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide
CID 17252411

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)carbamothioyl]-3-phenylpropanamide?
The IUPAC name of N-[(3-bromophenyl)carbamothioyl]-3-phenylpropanamide (CID 2226419) is N-[(3-bromophenyl)carbamothioyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(3-bromophenyl)carbamothioyl]-3-phenylpropanamide?
The canonical SMILES for N-[(3-bromophenyl)carbamothioyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NC(=S)Nc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)carbamothioyl]-3-phenylpropanamide?
The InChIKey is FYSIDAKRJLWCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c17-13-7-4-8-14(11-13)18-16(21)19-15(20)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H2,18,19,20,21).
What are the key properties of N-[(3-bromophenyl)carbamothioyl]-3-phenylpropanamide?
N-[(3-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-[(3-bromophenyl)carbamothioyl]-3-phenylpropanamide is sourced from PubChem (CID 2226419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).