4-oxo-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3H-quinazoline-2-carbothioamide

C14H9N7OS — CID 135581190

IUPAC4-oxo-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3H-quinazoline-2-carbothioamide
SMILESO=c1[nH]c(C(=S)Nc2ncnc3[nH]ncc23)nc2ccccc12
InChIInChI=1S/C14H9N7OS/c22-13-7-3-1-2-4-9(7)18-12(19-13)14(23)20-10-8-5-17-21-11(8)16-6-15-10/h1-6H,(H,18,19,22)(H2,15,16,17,20,21,23)
InChIKeyKSZHSQPRNPRURB-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.38
Rot. Bonds2

About 4-oxo-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3H-quinazoline-2-carbothioamide

4-oxo-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3H-quinazoline-2-carbothioamide (PubChem CID 135581190) has the molecular formula C14H9N7OS and a molecular weight of 323.34 g/mol. Its IUPAC name is 4-oxo-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3H-quinazoline-2-carbothioamide.

Molecular Properties

Compound Name4-oxo-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3H-quinazoline-2-carbothioamide
PubChem CID135581190
Molecular FormulaC14H9N7OS
Molecular Weight323.34 g/mol
Exact Mass323.06
IUPAC Name4-oxo-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3H-quinazoline-2-carbothioamide
SMILESO=c1[nH]c(C(=S)Nc2ncnc3[nH]ncc23)nc2ccccc12
InChIInChI=1S/C14H9N7OS/c22-13-7-3-1-2-4-9(7)18-12(19-13)14(23)20-10-8-5-17-21-11(8)16-6-15-10/h1-6H,(H,18,19,22)(H2,15,16,17,20,21,23)
InChIKeyKSZHSQPRNPRURB-UHFFFAOYSA-N
XLogP1.38
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-pyrazin-2-yl-3H-quinazoline-2-carbothioamide
CID 135812280
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
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-3H-quinazoline-2-carbothioamide
CID 135722019
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
ethyl 2-hydroxyimino-2-[2-[(4-oxo-3H-quinazoline-2-carbothioyl)amino]-1,3-thiazol-4-yl]acetate
CID 135748626
2-(1-bromoethenyl)-3H-quinazolin-4-one
CID 136903471
2-(1-chloroethenyl)-3H-quinazolin-4-one
CID 136903470
N-(1-adamantylmethyl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135582169

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3H-quinazoline-2-carbothioamide?
The IUPAC name of 4-oxo-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3H-quinazoline-2-carbothioamide (CID 135581190) is 4-oxo-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3H-quinazoline-2-carbothioamide.
What is the SMILES notation for 4-oxo-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3H-quinazoline-2-carbothioamide?
The canonical SMILES for 4-oxo-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3H-quinazoline-2-carbothioamide is O=c1[nH]c(C(=S)Nc2ncnc3[nH]ncc23)nc2ccccc12.
What is the InChIKey of 4-oxo-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3H-quinazoline-2-carbothioamide?
The InChIKey is KSZHSQPRNPRURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N7OS/c22-13-7-3-1-2-4-9(7)18-12(19-13)14(23)20-10-8-5-17-21-11(8)16-6-15-10/h1-6H,(H,18,19,22)(H2,15,16,17,20,21,23).
What are the key properties of 4-oxo-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3H-quinazoline-2-carbothioamide?
4-oxo-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3H-quinazoline-2-carbothioamide has a molecular weight of 323.34 g/mol, XLogP of 1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3H-quinazoline-2-carbothioamide is sourced from PubChem (CID 135581190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).