2-(4-methoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]acetamide

C17H18N2O2S — CID 833603

IUPAC2-(4-methoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]acetamide
SMILESCOc1ccc(CC(=O)NC(=S)Nc2cccc(C)c2)cc1
InChIInChI=1S/C17H18N2O2S/c1-12-4-3-5-14(10-12)18-17(22)19-16(20)11-13-6-8-15(21-2)9-7-13/h3-10H,11H2,1-2H3,(H2,18,19,20,22)
InChIKeyPQPWXXSLIJFESX-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.06
Rot. Bonds4

About 2-(4-methoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]acetamide

2-(4-methoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]acetamide (PubChem CID 833603) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]acetamide
PubChem CID833603
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name2-(4-methoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]acetamide
SMILESCOc1ccc(CC(=O)NC(=S)Nc2cccc(C)c2)cc1
InChIInChI=1S/C17H18N2O2S/c1-12-4-3-5-14(10-12)18-17(22)19-16(20)11-13-6-8-15(21-2)9-7-13/h3-10H,11H2,1-2H3,(H2,18,19,20,22)
InChIKeyPQPWXXSLIJFESX-UHFFFAOYSA-N
XLogP3.06
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(4-methoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]acetamide (CID 833603) is 2-(4-methoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]acetamide is COc1ccc(CC(=O)NC(=S)Nc2cccc(C)c2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]acetamide?
The InChIKey is PQPWXXSLIJFESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-12-4-3-5-14(10-12)18-17(22)19-16(20)11-13-6-8-15(21-2)9-7-13/h3-10H,11H2,1-2H3,(H2,18,19,20,22).
What are the key properties of 2-(4-methoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]acetamide?
2-(4-methoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]acetamide has a molecular weight of 314.41 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 833603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).