4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide

C12H8N4OS2 — CID 135745816

IUPAC4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide
SMILESO=c1[nH]c(C(=S)Nc2nccs2)nc2ccccc12
InChIInChI=1S/C12H8N4OS2/c17-10-7-3-1-2-4-8(7)14-9(15-10)11(18)16-12-13-5-6-19-12/h1-6H,(H,13,16,18)(H,14,15,17)
InChIKeyWZPOAGYXVAUIIV-UHFFFAOYSA-N
MW288.36 g/mol
LogP2.17
Rot. Bonds2

About 4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide

4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide (PubChem CID 135745816) has the molecular formula C12H8N4OS2 and a molecular weight of 288.36 g/mol. Its IUPAC name is 4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide.

Molecular Properties

Compound Name4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide
PubChem CID135745816
Molecular FormulaC12H8N4OS2
Molecular Weight288.36 g/mol
Exact Mass288.01
IUPAC Name4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide
SMILESO=c1[nH]c(C(=S)Nc2nccs2)nc2ccccc12
InChIInChI=1S/C12H8N4OS2/c17-10-7-3-1-2-4-8(7)14-9(15-10)11(18)16-12-13-5-6-19-12/h1-6H,(H,13,16,18)(H,14,15,17)
InChIKeyWZPOAGYXVAUIIV-UHFFFAOYSA-N
XLogP2.17
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 52.17
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

4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3H-quinazoline-2-carbothioamide
CID 135824906
4-oxo-N-pyrazin-2-yl-3H-quinazoline-2-carbothioamide
CID 135812280
N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135554089
ethyl 2-hydroxyimino-2-[2-[(4-oxo-3H-quinazoline-2-carbothioyl)amino]-1,3-thiazol-4-yl]acetate
CID 135748626
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-3H-quinazoline-2-carbothioamide
CID 135722019
N-(2-hydroxy-5-nitrophenyl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135722010
N-(1-adamantylmethyl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135582169
2-[1-(1,3-thiazol-2-yl)ethylamino]-3H-quinazolin-4-one
CID 167753419
(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile
CID 135454464
4-oxo-N-(1-phenylethyl)-3H-quinazoline-2-carboxamide
CID 135653744
2-(1-bromoethenyl)-3H-quinazolin-4-one
CID 136903471
4-oxo-N-[3-(thiophene-2-carbonylamino)propyl]-3H-quinazoline-2-carboxamide
CID 135629197

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide?
The IUPAC name of 4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide (CID 135745816) is 4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide.
What is the SMILES notation for 4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide?
The canonical SMILES for 4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide is O=c1[nH]c(C(=S)Nc2nccs2)nc2ccccc12.
What is the InChIKey of 4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide?
The InChIKey is WZPOAGYXVAUIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4OS2/c17-10-7-3-1-2-4-8(7)14-9(15-10)11(18)16-12-13-5-6-19-12/h1-6H,(H,13,16,18)(H,14,15,17).
What are the key properties of 4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide?
4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide has a molecular weight of 288.36 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide is sourced from PubChem (CID 135745816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).