N-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide

C18H20N2OS — CID 46762008

IUPACN-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide
SMILESCc1ccc(CNC(=S)NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C18H20N2OS/c1-14-7-9-16(10-8-14)13-19-18(22)20-17(21)12-11-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H2,19,20,21,22)
InChIKeyNISLNFIRJYYHMW-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.12
Rot. Bonds5

About N-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide

N-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide (PubChem CID 46762008) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is N-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide
PubChem CID46762008
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC NameN-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide
SMILESCc1ccc(CNC(=S)NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C18H20N2OS/c1-14-7-9-16(10-8-14)13-19-18(22)20-17(21)12-11-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H2,19,20,21,22)
InChIKeyNISLNFIRJYYHMW-UHFFFAOYSA-N
XLogP3.12
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.12
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

1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
N-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555573
N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
CID 5089637
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-phenylpropanamide
CID 916916
N-(2-phenylethylcarbamothioyl)butanamide
CID 5209312
N-[(4-methylphenyl)methyl]-2-phenylethanethioamide
CID 102012463
2-(4-methoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]acetamide
CID 46762020
N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide
CID 2467344
N-[(4-acetamidophenyl)carbamothioyl]-3-phenylpropanamide
CID 916922
3-(4-methylphenyl)-N-phenylpropanamide
CID 2995602
N-(4-methylphenyl)-3-phenylpropanamide
CID 778861
2-(4-methylphenoxy)-N-(2-phenylethylcarbamothioyl)acetamide
CID 4659061

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide?
The IUPAC name of N-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide (CID 46762008) is N-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide?
The canonical SMILES for N-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide is Cc1ccc(CNC(=S)NC(=O)CCc2ccccc2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide?
The InChIKey is NISLNFIRJYYHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-14-7-9-16(10-8-14)13-19-18(22)20-17(21)12-11-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H2,19,20,21,22).
What are the key properties of N-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide?
N-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide has a molecular weight of 312.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide is sourced from PubChem (CID 46762008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).