N-[(4-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)acetamide

C24H20N4O2S — CID 3055152

IUPACN-[(4-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)acetamide
SMILESCc1ccc(NC(=S)NC(=O)Cn2c(-c3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H20N4O2S/c1-16-11-13-18(14-12-16)25-24(31)27-21(29)15-28-22(17-7-3-2-4-8-17)26-20-10-6-5-9-19(20)23(28)30/h2-14H,15H2,1H3,(H2,25,27,29,31)
InChIKeyLNQRXKXXZSLJLL-UHFFFAOYSA-N
MW428.52 g/mol
LogP3.89
Rot. Bonds4

About N-[(4-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)acetamide

N-[(4-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)acetamide (PubChem CID 3055152) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is N-[(4-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)acetamide
PubChem CID3055152
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC NameN-[(4-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)acetamide
SMILESCc1ccc(NC(=S)NC(=O)Cn2c(-c3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H20N4O2S/c1-16-11-13-18(14-12-16)25-24(31)27-21(29)15-28-22(17-7-3-2-4-8-17)26-20-10-6-5-9-19(20)23(28)30/h2-14H,15H2,1H3,(H2,25,27,29,31)
InChIKeyLNQRXKXXZSLJLL-UHFFFAOYSA-N
XLogP3.89
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-oxo-2-phenylquinazolin-3-yl)-N-(phenylcarbamothioyl)propanamide
CID 3055153
N-[(3-methylphenyl)carbamothioyl]-3-(4-oxo-2-phenylquinazolin-3-yl)propanamide
CID 3055155
1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
CID 3038441
1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-methylphenyl)thiourea
CID 3005876
2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 91911984
2-[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126476982
2-(4-methylphenyl)-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 17036011
N-(4-methylphenyl)-2-[4-oxo-2-(piperidin-1-ylmethyl)quinazolin-3-yl]acetamide
CID 4606267
N-(4-tert-butylphenyl)-2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetamide
CID 84571294
N-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)benzimidazol-1-yl]acetamide
CID 17033040
N-(2,4-dimethylphenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]acetamide
CID 15996905
3-ethyl-2-phenylquinazolin-4-one
CID 12626608

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)acetamide?
The IUPAC name of N-[(4-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)acetamide (CID 3055152) is N-[(4-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[(4-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)acetamide?
The canonical SMILES for N-[(4-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)acetamide is Cc1ccc(NC(=S)NC(=O)Cn2c(-c3ccccc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(4-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)acetamide?
The InChIKey is LNQRXKXXZSLJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S/c1-16-11-13-18(14-12-16)25-24(31)27-21(29)15-28-22(17-7-3-2-4-8-17)26-20-10-6-5-9-19(20)23(28)30/h2-14H,15H2,1H3,(H2,25,27,29,31).
What are the key properties of N-[(4-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)acetamide?
N-[(4-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)acetamide has a molecular weight of 428.52 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)acetamide is sourced from PubChem (CID 3055152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).