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

C25H22N4O2S — CID 3055155

IUPACN-[(3-methylphenyl)carbamothioyl]-3-(4-oxo-2-phenylquinazolin-3-yl)propanamide
SMILESCc1cccc(NC(=S)NC(=O)CCn2c(-c3ccccc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H22N4O2S/c1-17-8-7-11-19(16-17)26-25(32)28-22(30)14-15-29-23(18-9-3-2-4-10-18)27-21-13-6-5-12-20(21)24(29)31/h2-13,16H,14-15H2,1H3,(H2,26,28,30,32)
InChIKeyAQOHSIUGYBBVKU-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.28
Rot. Bonds5

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

N-[(3-methylphenyl)carbamothioyl]-3-(4-oxo-2-phenylquinazolin-3-yl)propanamide (PubChem CID 3055155) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[(3-methylphenyl)carbamothioyl]-3-(4-oxo-2-phenylquinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)carbamothioyl]-3-(4-oxo-2-phenylquinazolin-3-yl)propanamide
PubChem CID3055155
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC NameN-[(3-methylphenyl)carbamothioyl]-3-(4-oxo-2-phenylquinazolin-3-yl)propanamide
SMILESCc1cccc(NC(=S)NC(=O)CCn2c(-c3ccccc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H22N4O2S/c1-17-8-7-11-19(16-17)26-25(32)28-22(30)14-15-29-23(18-9-3-2-4-10-18)27-21-13-6-5-12-20(21)24(29)31/h2-13,16H,14-15H2,1H3,(H2,26,28,30,32)
InChIKeyAQOHSIUGYBBVKU-UHFFFAOYSA-N
XLogP4.28
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.28
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-[(4-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)acetamide
CID 3055152
2-[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126476982
3-(2-hydroxyethyl)-2-phenylquinazolin-4-one
CID 854542
3-(2-methyl-4-oxoquinazolin-3-yl)-N-(3-propan-2-yloxyphenyl)propanamide
CID 46970883
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 7855403
bis(3-(4-oxo-2-phenylquinazolin-3-yl)propanoic acid);piperazine
CID 3053641
1-[(1S)-1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methylphenyl)urea
CID 7296975
dimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium
CID 7582822
3-hexyl-2-phenylquinazolin-4-one
CID 7559853
N,N-diethyl-2-[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]acetamide
CID 4079953
1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
CID 3038441

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)carbamothioyl]-3-(4-oxo-2-phenylquinazolin-3-yl)propanamide?
The IUPAC name of N-[(3-methylphenyl)carbamothioyl]-3-(4-oxo-2-phenylquinazolin-3-yl)propanamide (CID 3055155) is N-[(3-methylphenyl)carbamothioyl]-3-(4-oxo-2-phenylquinazolin-3-yl)propanamide.
What is the SMILES notation for N-[(3-methylphenyl)carbamothioyl]-3-(4-oxo-2-phenylquinazolin-3-yl)propanamide?
The canonical SMILES for N-[(3-methylphenyl)carbamothioyl]-3-(4-oxo-2-phenylquinazolin-3-yl)propanamide is Cc1cccc(NC(=S)NC(=O)CCn2c(-c3ccccc3)nc3ccccc3c2=O)c1.
What is the InChIKey of N-[(3-methylphenyl)carbamothioyl]-3-(4-oxo-2-phenylquinazolin-3-yl)propanamide?
The InChIKey is AQOHSIUGYBBVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-17-8-7-11-19(16-17)26-25(32)28-22(30)14-15-29-23(18-9-3-2-4-10-18)27-21-13-6-5-12-20(21)24(29)31/h2-13,16H,14-15H2,1H3,(H2,26,28,30,32).
What are the key properties of N-[(3-methylphenyl)carbamothioyl]-3-(4-oxo-2-phenylquinazolin-3-yl)propanamide?
N-[(3-methylphenyl)carbamothioyl]-3-(4-oxo-2-phenylquinazolin-3-yl)propanamide has a molecular weight of 442.54 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)carbamothioyl]-3-(4-oxo-2-phenylquinazolin-3-yl)propanamide is sourced from PubChem (CID 3055155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).