[(E)-(9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]thiourea

C12H10N6OS — CID 135513833

IUPAC[(E)-(9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1c[nH]n2c(=O)c3ccccc3nc12
InChIInChI=1S/C12H10N6OS/c13-12(20)17-14-5-7-6-15-18-10(7)16-9-4-2-1-3-8(9)11(18)19/h1-6,15H,(H3,13,17,20)/b14-5+
InChIKeyPRIRHYXSKAOTLR-LHHJGKSTSA-N
MW286.32 g/mol
LogP0.34
Rot. Bonds2

About [(E)-(9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]thiourea

[(E)-(9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]thiourea (PubChem CID 135513833) has the molecular formula C12H10N6OS and a molecular weight of 286.32 g/mol. Its IUPAC name is [(E)-(9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]thiourea
PubChem CID135513833
Molecular FormulaC12H10N6OS
Molecular Weight286.32 g/mol
Exact Mass286.06
IUPAC Name[(E)-(9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1c[nH]n2c(=O)c3ccccc3nc12
InChIInChI=1S/C12H10N6OS/c13-12(20)17-14-5-7-6-15-18-10(7)16-9-4-2-1-3-8(9)11(18)19/h1-6,15H,(H3,13,17,20)/b14-5+
InChIKeyPRIRHYXSKAOTLR-LHHJGKSTSA-N
XLogP0.34
TPSA100.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(acridin-9-ylmethylideneamino)thiourea
CID 71356820
[(E)-acridin-9-ylmethylideneamino]thiourea
CID 127261622
[(E)-[2-(3-methylimidazol-4-yl)quinolin-4-yl]methylideneamino]thiourea
CID 58896745
[(2-chloroquinolin-3-yl)methylideneamino]thiourea
CID 71333342
[(1-acetylindol-3-yl)methylideneamino]thiourea
CID 3429899
(anthracen-9-ylmethylideneamino)thiourea
CID 668113
(2-ethyl-4-oxoquinazolin-3-yl)thiourea
CID 12516860
[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]thiourea
CID 136836360
aminothiourea;2-imidazol-1-yl-4-methylquinoline;2-imidazol-1-ylquinoline-4-carbaldehyde;[(E)-(2-imidazol-1-ylquinolin-4-yl)methylideneamino]thiourea
CID 172955212
[(Z)-(1-benzylbenzimidazol-2-yl)methylideneamino]thiourea
CID 5404540
N-[(E)-(2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 166191523
[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]thiourea
CID 135455411

Frequently Asked Questions

What is the IUPAC name of [(E)-(9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]thiourea (CID 135513833) is [(E)-(9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]thiourea is NC(=S)N/N=C/c1c[nH]n2c(=O)c3ccccc3nc12.
What is the InChIKey of [(E)-(9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]thiourea?
The InChIKey is PRIRHYXSKAOTLR-LHHJGKSTSA-N. The full InChI is InChI=1S/C12H10N6OS/c13-12(20)17-14-5-7-6-15-18-10(7)16-9-4-2-1-3-8(9)11(18)19/h1-6,15H,(H3,13,17,20)/b14-5+.
What are the key properties of [(E)-(9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]thiourea?
[(E)-(9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]thiourea has a molecular weight of 286.32 g/mol, XLogP of 0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(9-oxo-1H-pyrazolo[5,1-b]quinazolin-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 135513833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).