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

C17H18N2OS — CID 833601

IUPACN-[(3-methylphenyl)carbamothioyl]-3-phenylpropanamide
SMILESCc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C17H18N2OS/c1-13-6-5-9-15(12-13)18-17(21)19-16(20)11-10-14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3,(H2,18,19,20,21)
InChIKeyLDUQIFNJWMVMQZ-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.44
Rot. Bonds4

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

N-[(3-methylphenyl)carbamothioyl]-3-phenylpropanamide (PubChem CID 833601) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[(3-methylphenyl)carbamothioyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)carbamothioyl]-3-phenylpropanamide
PubChem CID833601
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC NameN-[(3-methylphenyl)carbamothioyl]-3-phenylpropanamide
SMILESCc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C17H18N2OS/c1-13-6-5-9-15(12-13)18-17(21)19-16(20)11-10-14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3,(H2,18,19,20,21)
InChIKeyLDUQIFNJWMVMQZ-UHFFFAOYSA-N
XLogP3.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)carbamothioyl]-3-phenylpropanamide?
The IUPAC name of N-[(3-methylphenyl)carbamothioyl]-3-phenylpropanamide (CID 833601) is N-[(3-methylphenyl)carbamothioyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(3-methylphenyl)carbamothioyl]-3-phenylpropanamide?
The canonical SMILES for N-[(3-methylphenyl)carbamothioyl]-3-phenylpropanamide is Cc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1.
What is the InChIKey of N-[(3-methylphenyl)carbamothioyl]-3-phenylpropanamide?
The InChIKey is LDUQIFNJWMVMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-13-6-5-9-15(12-13)18-17(21)19-16(20)11-10-14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3,(H2,18,19,20,21).
What are the key properties of N-[(3-methylphenyl)carbamothioyl]-3-phenylpropanamide?
N-[(3-methylphenyl)carbamothioyl]-3-phenylpropanamide has a molecular weight of 298.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)carbamothioyl]-3-phenylpropanamide is sourced from PubChem (CID 833601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).