N-[(2,3-dimethylphenyl)carbamothioyl]-3-phenylpropanamide

C18H20N2OS — CID 3606489

IUPACN-[(2,3-dimethylphenyl)carbamothioyl]-3-phenylpropanamide
SMILESCc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1C
InChIInChI=1S/C18H20N2OS/c1-13-7-6-10-16(14(13)2)19-18(22)20-17(21)12-11-15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3,(H2,19,20,21,22)
InChIKeyDTALVJDYKHSJNI-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.75
Rot. Bonds4

About N-[(2,3-dimethylphenyl)carbamothioyl]-3-phenylpropanamide

N-[(2,3-dimethylphenyl)carbamothioyl]-3-phenylpropanamide (PubChem CID 3606489) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)carbamothioyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)carbamothioyl]-3-phenylpropanamide
PubChem CID3606489
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC NameN-[(2,3-dimethylphenyl)carbamothioyl]-3-phenylpropanamide
SMILESCc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1C
InChIInChI=1S/C18H20N2OS/c1-13-7-6-10-16(14(13)2)19-18(22)20-17(21)12-11-15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3,(H2,19,20,21,22)
InChIKeyDTALVJDYKHSJNI-UHFFFAOYSA-N
XLogP3.75
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.75
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-[(2,3-dimethylphenyl)carbamothioyl]-3-phenylpropanamide?
The IUPAC name of N-[(2,3-dimethylphenyl)carbamothioyl]-3-phenylpropanamide (CID 3606489) is N-[(2,3-dimethylphenyl)carbamothioyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(2,3-dimethylphenyl)carbamothioyl]-3-phenylpropanamide?
The canonical SMILES for N-[(2,3-dimethylphenyl)carbamothioyl]-3-phenylpropanamide is Cc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1C.
What is the InChIKey of N-[(2,3-dimethylphenyl)carbamothioyl]-3-phenylpropanamide?
The InChIKey is DTALVJDYKHSJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-13-7-6-10-16(14(13)2)19-18(22)20-17(21)12-11-15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3,(H2,19,20,21,22).
What are the key properties of N-[(2,3-dimethylphenyl)carbamothioyl]-3-phenylpropanamide?
N-[(2,3-dimethylphenyl)carbamothioyl]-3-phenylpropanamide has a molecular weight of 312.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)carbamothioyl]-3-phenylpropanamide is sourced from PubChem (CID 3606489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).