1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea

C19H19N5O2S — CID 3038441

IUPAC1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)Cn2c(C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C19H19N5O2S/c1-12-7-9-14(10-8-12)21-19(27)23-22-17(25)11-24-13(2)20-16-6-4-3-5-15(16)18(24)26/h3-10H,11H2,1-2H3,(H,22,25)(H2,21,23,27)
InChIKeyTWADAGKBRBCAKJ-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.03
Rot. Bonds3

About 1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea

1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea (PubChem CID 3038441) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
PubChem CID3038441
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)Cn2c(C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C19H19N5O2S/c1-12-7-9-14(10-8-12)21-19(27)23-22-17(25)11-24-13(2)20-16-6-4-3-5-15(16)18(24)26/h3-10H,11H2,1-2H3,(H,22,25)(H2,21,23,27)
InChIKeyTWADAGKBRBCAKJ-UHFFFAOYSA-N
XLogP2.03
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-methylphenyl)thiourea
CID 3005876
N-[(4-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)acetamide
CID 3055152
1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
CID 21151455
N-(2-methoxyphenyl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 860126
2-(2-methyl-4-oxoquinazolin-3-yl)acetate
CID 6971388
1-[[2-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 3038446
N-benzyl-2-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]acetamide
CID 39822353
N-(4-methylphenyl)-2-[4-oxo-2-(piperidin-1-ylmethyl)quinazolin-3-yl]acetamide
CID 4606267
N-(2-ethyl-1,3-benzoxazol-5-yl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 51122954
1-(3,5-dimethylphenyl)-3-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]thiourea
CID 40696855
N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 55575508
3-(4-oxo-2-phenylquinazolin-3-yl)-N-(phenylcarbamothioyl)propanamide
CID 3055153

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea (CID 3038441) is 1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NNC(=O)Cn2c(C)nc3ccccc3c2=O)cc1.
What is the InChIKey of 1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea?
The InChIKey is TWADAGKBRBCAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-12-7-9-14(10-8-12)21-19(27)23-22-17(25)11-24-13(2)20-16-6-4-3-5-15(16)18(24)26/h3-10H,11H2,1-2H3,(H,22,25)(H2,21,23,27).
What are the key properties of 1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea?
1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea has a molecular weight of 381.46 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 3038441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).