1-(4-methylphenyl)-3-(4-oxo-3H-quinazolin-6-yl)thiourea

C16H14N4OS — CID 135537826

IUPAC1-(4-methylphenyl)-3-(4-oxo-3H-quinazolin-6-yl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc3nc[nH]c(=O)c3c2)cc1
InChIInChI=1S/C16H14N4OS/c1-10-2-4-11(5-3-10)19-16(22)20-12-6-7-14-13(8-12)15(21)18-9-17-14/h2-9H,1H3,(H,17,18,21)(H2,19,20,22)
InChIKeyNFUCKSWQHUQZSB-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.04
Rot. Bonds2

About 1-(4-methylphenyl)-3-(4-oxo-3H-quinazolin-6-yl)thiourea

1-(4-methylphenyl)-3-(4-oxo-3H-quinazolin-6-yl)thiourea (PubChem CID 135537826) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(4-oxo-3H-quinazolin-6-yl)thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(4-oxo-3H-quinazolin-6-yl)thiourea
PubChem CID135537826
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name1-(4-methylphenyl)-3-(4-oxo-3H-quinazolin-6-yl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc3nc[nH]c(=O)c3c2)cc1
InChIInChI=1S/C16H14N4OS/c1-10-2-4-11(5-3-10)19-16(22)20-12-6-7-14-13(8-12)15(21)18-9-17-14/h2-9H,1H3,(H,17,18,21)(H2,19,20,22)
InChIKeyNFUCKSWQHUQZSB-UHFFFAOYSA-N
XLogP3.04
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-oxo-3H-quinazolin-6-yl)benzamide
CID 174817735
3-(2,5-dimethylpyrrol-1-yl)-N-(4-oxo-3H-quinazolin-6-yl)propanamide
CID 135637599
ethyl 1-[(4-oxo-3H-quinazolin-6-yl)carbamothioyl]piperidine-4-carboxylate
CID 135466781
ethane;7-methyl-3H-quinazolin-4-one
CID 143636831
N-(4-oxo-3H-quinazolin-6-yl)-1-phenylcyclobutane-1-carboxamide
CID 154800942
1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(4-oxo-3H-quinazolin-6-yl)urea
CID 166280880
3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-(4-oxo-3H-quinazolin-6-yl)propanamide
CID 136869714
6-phenyl-3H-quinazolin-4-one
CID 135741302
(3S)-1-(2-methylpropyl)-5-oxo-N-(4-oxo-3H-quinazolin-6-yl)pyrrolidine-3-carboxamide
CID 136849640
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-oxo-3H-quinazolin-6-yl)propanamide
CID 136756966
(Z)-3-(2,3-dimethoxyphenyl)-N-(4-oxo-3H-quinazolin-6-yl)prop-2-enamide
CID 136696075
N-(2,6-dimethylphenyl)-4-oxo-3H-quinazoline-6-carboxamide
CID 141277541

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(4-oxo-3H-quinazolin-6-yl)thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-(4-oxo-3H-quinazolin-6-yl)thiourea (CID 135537826) is 1-(4-methylphenyl)-3-(4-oxo-3H-quinazolin-6-yl)thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-(4-oxo-3H-quinazolin-6-yl)thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-(4-oxo-3H-quinazolin-6-yl)thiourea is Cc1ccc(NC(=S)Nc2ccc3nc[nH]c(=O)c3c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(4-oxo-3H-quinazolin-6-yl)thiourea?
The InChIKey is NFUCKSWQHUQZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-10-2-4-11(5-3-10)19-16(22)20-12-6-7-14-13(8-12)15(21)18-9-17-14/h2-9H,1H3,(H,17,18,21)(H2,19,20,22).
What are the key properties of 1-(4-methylphenyl)-3-(4-oxo-3H-quinazolin-6-yl)thiourea?
1-(4-methylphenyl)-3-(4-oxo-3H-quinazolin-6-yl)thiourea has a molecular weight of 310.38 g/mol, XLogP of 3.04, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(4-oxo-3H-quinazolin-6-yl)thiourea is sourced from PubChem (CID 135537826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).