4-oxo-N-pyrazin-2-yl-3H-quinazoline-2-carbothioamide

C13H9N5OS — CID 135812280

IUPAC4-oxo-N-pyrazin-2-yl-3H-quinazoline-2-carbothioamide
SMILESO=c1[nH]c(C(=S)Nc2cnccn2)nc2ccccc12
InChIInChI=1S/C13H9N5OS/c19-12-8-3-1-2-4-9(8)16-11(18-12)13(20)17-10-7-14-5-6-15-10/h1-7H,(H,15,17,20)(H,16,18,19)
InChIKeyRIDFOZDIUGKXFN-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.50
Rot. Bonds2

About 4-oxo-N-pyrazin-2-yl-3H-quinazoline-2-carbothioamide

4-oxo-N-pyrazin-2-yl-3H-quinazoline-2-carbothioamide (PubChem CID 135812280) has the molecular formula C13H9N5OS and a molecular weight of 283.32 g/mol. Its IUPAC name is 4-oxo-N-pyrazin-2-yl-3H-quinazoline-2-carbothioamide.

Molecular Properties

Compound Name4-oxo-N-pyrazin-2-yl-3H-quinazoline-2-carbothioamide
PubChem CID135812280
Molecular FormulaC13H9N5OS
Molecular Weight283.32 g/mol
Exact Mass283.05
IUPAC Name4-oxo-N-pyrazin-2-yl-3H-quinazoline-2-carbothioamide
SMILESO=c1[nH]c(C(=S)Nc2cnccn2)nc2ccccc12
InChIInChI=1S/C13H9N5OS/c19-12-8-3-1-2-4-9(8)16-11(18-12)13(20)17-10-7-14-5-6-15-10/h1-7H,(H,15,17,20)(H,16,18,19)
InChIKeyRIDFOZDIUGKXFN-UHFFFAOYSA-N
XLogP1.50
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.50
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

N-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135824954
4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide
CID 135745816
N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135554089
4-oxo-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3H-quinazoline-2-carbothioamide
CID 135581190
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-3H-quinazoline-2-carbothioamide
CID 135722019
N-pyrazin-2-yl-1H-benzimidazole-2-carboxamide
CID 14371322
4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3H-quinazoline-2-carbothioamide
CID 135824906
4-oxo-N-phenyl-3H-quinazoline-2-carboxamide
CID 135794299
N-(2-hydroxy-5-nitrophenyl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135722010
2-(1-chloroethenyl)-3H-quinazolin-4-one
CID 136903470
2-(1-bromoethenyl)-3H-quinazolin-4-one
CID 136903471
N-(1-adamantylmethyl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135582169

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-pyrazin-2-yl-3H-quinazoline-2-carbothioamide?
The IUPAC name of 4-oxo-N-pyrazin-2-yl-3H-quinazoline-2-carbothioamide (CID 135812280) is 4-oxo-N-pyrazin-2-yl-3H-quinazoline-2-carbothioamide.
What is the SMILES notation for 4-oxo-N-pyrazin-2-yl-3H-quinazoline-2-carbothioamide?
The canonical SMILES for 4-oxo-N-pyrazin-2-yl-3H-quinazoline-2-carbothioamide is O=c1[nH]c(C(=S)Nc2cnccn2)nc2ccccc12.
What is the InChIKey of 4-oxo-N-pyrazin-2-yl-3H-quinazoline-2-carbothioamide?
The InChIKey is RIDFOZDIUGKXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5OS/c19-12-8-3-1-2-4-9(8)16-11(18-12)13(20)17-10-7-14-5-6-15-10/h1-7H,(H,15,17,20)(H,16,18,19).
What are the key properties of 4-oxo-N-pyrazin-2-yl-3H-quinazoline-2-carbothioamide?
4-oxo-N-pyrazin-2-yl-3H-quinazoline-2-carbothioamide has a molecular weight of 283.32 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-pyrazin-2-yl-3H-quinazoline-2-carbothioamide is sourced from PubChem (CID 135812280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).