1-(4-oxo-3H-quinazolin-2-yl)-3-phenylthiourea

C15H12N4OS — CID 136646624

IUPAC1-(4-oxo-3H-quinazolin-2-yl)-3-phenylthiourea
SMILESO=c1[nH]c(NC(=S)Nc2ccccc2)nc2ccccc12
InChIInChI=1S/C15H12N4OS/c20-13-11-8-4-5-9-12(11)17-14(18-13)19-15(21)16-10-6-2-1-3-7-10/h1-9H,(H3,16,17,18,19,20,21)
InChIKeyGDSIJTVVVUNSDD-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.73
Rot. Bonds2

About 1-(4-oxo-3H-quinazolin-2-yl)-3-phenylthiourea

1-(4-oxo-3H-quinazolin-2-yl)-3-phenylthiourea (PubChem CID 136646624) has the molecular formula C15H12N4OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 1-(4-oxo-3H-quinazolin-2-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(4-oxo-3H-quinazolin-2-yl)-3-phenylthiourea
PubChem CID136646624
Molecular FormulaC15H12N4OS
Molecular Weight296.36 g/mol
Exact Mass296.07
IUPAC Name1-(4-oxo-3H-quinazolin-2-yl)-3-phenylthiourea
SMILESO=c1[nH]c(NC(=S)Nc2ccccc2)nc2ccccc12
InChIInChI=1S/C15H12N4OS/c20-13-11-8-4-5-9-12(11)17-14(18-13)19-15(21)16-10-6-2-1-3-7-10/h1-9H,(H3,16,17,18,19,20,21)
InChIKeyGDSIJTVVVUNSDD-UHFFFAOYSA-N
XLogP2.73
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.73
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

4-oxo-N-phenyl-3H-quinazoline-2-carboxamide
CID 135794299
2-(4-oxo-3H-quinazolin-2-yl)-1-phenylguanidine
CID 135994268
3-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 175916852
2-ethylsulfanyl-N-(4-oxo-3H-quinazolin-2-yl)benzamide
CID 135460578
2-(3,5-dimethylanilino)-3H-quinazolin-4-one
CID 135439663
2-(propylamino)-3H-quinazolin-4-one
CID 135439661
2-(3-methylsulfanylanilino)-3H-quinazolin-4-one
CID 136779337
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
(2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid
CID 137098060
N-[4-[1-[(4-oxo-3H-quinazolin-2-yl)amino]ethyl]phenyl]cyclopropanecarboxamide
CID 136580210
1-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]-3-phenylthiourea
CID 135629828
N,N-dimethyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]acetamide
CID 137264056

Frequently Asked Questions

What is the IUPAC name of 1-(4-oxo-3H-quinazolin-2-yl)-3-phenylthiourea?
The IUPAC name of 1-(4-oxo-3H-quinazolin-2-yl)-3-phenylthiourea (CID 136646624) is 1-(4-oxo-3H-quinazolin-2-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(4-oxo-3H-quinazolin-2-yl)-3-phenylthiourea?
The canonical SMILES for 1-(4-oxo-3H-quinazolin-2-yl)-3-phenylthiourea is O=c1[nH]c(NC(=S)Nc2ccccc2)nc2ccccc12.
What is the InChIKey of 1-(4-oxo-3H-quinazolin-2-yl)-3-phenylthiourea?
The InChIKey is GDSIJTVVVUNSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4OS/c20-13-11-8-4-5-9-12(11)17-14(18-13)19-15(21)16-10-6-2-1-3-7-10/h1-9H,(H3,16,17,18,19,20,21).
What are the key properties of 1-(4-oxo-3H-quinazolin-2-yl)-3-phenylthiourea?
1-(4-oxo-3H-quinazolin-2-yl)-3-phenylthiourea has a molecular weight of 296.36 g/mol, XLogP of 2.73, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxo-3H-quinazolin-2-yl)-3-phenylthiourea is sourced from PubChem (CID 136646624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).