3-(4-oxo-2-phenylquinazolin-3-yl)-N-(phenylcarbamothioyl)propanamide

C24H20N4O2S — CID 3055153

IUPAC3-(4-oxo-2-phenylquinazolin-3-yl)-N-(phenylcarbamothioyl)propanamide
SMILESO=C(CCn1c(-c2ccccc2)nc2ccccc2c1=O)NC(=S)Nc1ccccc1
InChIInChI=1S/C24H20N4O2S/c29-21(27-24(31)25-18-11-5-2-6-12-18)15-16-28-22(17-9-3-1-4-10-17)26-20-14-8-7-13-19(20)23(28)30/h1-14H,15-16H2,(H2,25,27,29,31)
InChIKeyJJTILGRJVMVCJJ-UHFFFAOYSA-N
MW428.52 g/mol
LogP3.97
Rot. Bonds5

About 3-(4-oxo-2-phenylquinazolin-3-yl)-N-(phenylcarbamothioyl)propanamide

3-(4-oxo-2-phenylquinazolin-3-yl)-N-(phenylcarbamothioyl)propanamide (PubChem CID 3055153) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 3-(4-oxo-2-phenylquinazolin-3-yl)-N-(phenylcarbamothioyl)propanamide.

Molecular Properties

Compound Name3-(4-oxo-2-phenylquinazolin-3-yl)-N-(phenylcarbamothioyl)propanamide
PubChem CID3055153
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Name3-(4-oxo-2-phenylquinazolin-3-yl)-N-(phenylcarbamothioyl)propanamide
SMILESO=C(CCn1c(-c2ccccc2)nc2ccccc2c1=O)NC(=S)Nc1ccccc1
InChIInChI=1S/C24H20N4O2S/c29-21(27-24(31)25-18-11-5-2-6-12-18)15-16-28-22(17-9-3-1-4-10-17)26-20-14-8-7-13-19(20)23(28)30/h1-14H,15-16H2,(H2,25,27,29,31)
InChIKeyJJTILGRJVMVCJJ-UHFFFAOYSA-N
XLogP3.97
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 53.97
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

N-[(3-methylphenyl)carbamothioyl]-3-(4-oxo-2-phenylquinazolin-3-yl)propanamide
CID 3055155
N-[(4-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)acetamide
CID 3055152
3-(2-hydroxyethyl)-2-phenylquinazolin-4-one
CID 854542
bis(3-(4-oxo-2-phenylquinazolin-3-yl)propanoic acid);piperazine
CID 3053641
3-hexyl-2-phenylquinazolin-4-one
CID 7559853
3-[2-(4-hydroxyphenyl)ethyl]-2-phenylquinazolin-4-one
CID 142893421
3-ethyl-2-phenylquinazolin-4-one
CID 12626608
1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
CID 3038441
4-[(4-bromophenyl)carbamothioylamino]-N-(4-oxo-2-phenylquinazolin-3-yl)benzamide
CID 10437995
3-(2-methyl-4-oxoquinazolin-3-yl)-N-(3-propan-2-yloxyphenyl)propanamide
CID 46970883
N-[(4-anilinophenyl)carbamothioyl]butanamide
CID 916622
3-[3-(diethylamino)propyl]-2-phenylquinazolin-4-one
CID 23736145

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-2-phenylquinazolin-3-yl)-N-(phenylcarbamothioyl)propanamide?
The IUPAC name of 3-(4-oxo-2-phenylquinazolin-3-yl)-N-(phenylcarbamothioyl)propanamide (CID 3055153) is 3-(4-oxo-2-phenylquinazolin-3-yl)-N-(phenylcarbamothioyl)propanamide.
What is the SMILES notation for 3-(4-oxo-2-phenylquinazolin-3-yl)-N-(phenylcarbamothioyl)propanamide?
The canonical SMILES for 3-(4-oxo-2-phenylquinazolin-3-yl)-N-(phenylcarbamothioyl)propanamide is O=C(CCn1c(-c2ccccc2)nc2ccccc2c1=O)NC(=S)Nc1ccccc1.
What is the InChIKey of 3-(4-oxo-2-phenylquinazolin-3-yl)-N-(phenylcarbamothioyl)propanamide?
The InChIKey is JJTILGRJVMVCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S/c29-21(27-24(31)25-18-11-5-2-6-12-18)15-16-28-22(17-9-3-1-4-10-17)26-20-14-8-7-13-19(20)23(28)30/h1-14H,15-16H2,(H2,25,27,29,31).
What are the key properties of 3-(4-oxo-2-phenylquinazolin-3-yl)-N-(phenylcarbamothioyl)propanamide?
3-(4-oxo-2-phenylquinazolin-3-yl)-N-(phenylcarbamothioyl)propanamide has a molecular weight of 428.52 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-2-phenylquinazolin-3-yl)-N-(phenylcarbamothioyl)propanamide is sourced from PubChem (CID 3055153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).