3-[(Z)-3-phenylpropylideneamino]-2-sulfanylidene-1H-quinazolin-4-one

C17H15N3OS — CID 9031592

IUPAC3-[(Z)-3-phenylpropylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1/N=C\CCc1ccccc1
InChIInChI=1S/C17H15N3OS/c21-16-14-10-4-5-11-15(14)19-17(22)20(16)18-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-12H,6,9H2,(H,19,22)/b18-12-
InChIKeyAIWGIUNILVEUAF-PDGQHHTCSA-N
MW309.39 g/mol
LogP3.53
Rot. Bonds4

About 3-[(Z)-3-phenylpropylideneamino]-2-sulfanylidene-1H-quinazolin-4-one

3-[(Z)-3-phenylpropylideneamino]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 9031592) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[(Z)-3-phenylpropylideneamino]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(Z)-3-phenylpropylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID9031592
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name3-[(Z)-3-phenylpropylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1/N=C\CCc1ccccc1
InChIInChI=1S/C17H15N3OS/c21-16-14-10-4-5-11-15(14)19-17(22)20(16)18-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-12H,6,9H2,(H,19,22)/b18-12-
InChIKeyAIWGIUNILVEUAF-PDGQHHTCSA-N
XLogP3.53
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031579
4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid
CID 9031519
3-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 45114792
2-sulfanylidene-3-[(Z)-thiophen-3-ylmethylideneamino]-1H-quinazolin-4-one
CID 9031584
3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 23376507
3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031863
3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031745
3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 60904360
3-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031963
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3795361
3-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031663

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-phenylpropylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(Z)-3-phenylpropylideneamino]-2-sulfanylidene-1H-quinazolin-4-one (CID 9031592) is 3-[(Z)-3-phenylpropylideneamino]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(Z)-3-phenylpropylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(Z)-3-phenylpropylideneamino]-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1/N=C\CCc1ccccc1.
What is the InChIKey of 3-[(Z)-3-phenylpropylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is AIWGIUNILVEUAF-PDGQHHTCSA-N. The full InChI is InChI=1S/C17H15N3OS/c21-16-14-10-4-5-11-15(14)19-17(22)20(16)18-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-12H,6,9H2,(H,19,22)/b18-12-.
What are the key properties of 3-[(Z)-3-phenylpropylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
3-[(Z)-3-phenylpropylideneamino]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 309.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-phenylpropylideneamino]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 9031592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).