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

C13H9N3OS2 — CID 9031584

IUPAC2-sulfanylidene-3-[(Z)-thiophen-3-ylmethylideneamino]-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1/N=C\c1ccsc1
InChIInChI=1S/C13H9N3OS2/c17-12-10-3-1-2-4-11(10)15-13(18)16(12)14-7-9-5-6-19-8-9/h1-8H,(H,15,18)/b14-7-
InChIKeyWYPRSLZYJKBKFV-AUWJEWJLSA-N
MW287.37 g/mol
LogP3.00
Rot. Bonds2

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

2-sulfanylidene-3-[(Z)-thiophen-3-ylmethylideneamino]-1H-quinazolin-4-one (PubChem CID 9031584) has the molecular formula C13H9N3OS2 and a molecular weight of 287.37 g/mol. Its IUPAC name is 2-sulfanylidene-3-[(Z)-thiophen-3-ylmethylideneamino]-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-3-[(Z)-thiophen-3-ylmethylideneamino]-1H-quinazolin-4-one
PubChem CID9031584
Molecular FormulaC13H9N3OS2
Molecular Weight287.37 g/mol
Exact Mass287.02
IUPAC Name2-sulfanylidene-3-[(Z)-thiophen-3-ylmethylideneamino]-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1/N=C\c1ccsc1
InChIInChI=1S/C13H9N3OS2/c17-12-10-3-1-2-4-11(10)15-13(18)16(12)14-7-9-5-6-19-8-9/h1-8H,(H,15,18)/b14-7-
InChIKeyWYPRSLZYJKBKFV-AUWJEWJLSA-N
XLogP3.00
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid
CID 9031519
3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031863
3-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031663
3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031745
3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031579
3-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031952
3-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031963
3-[(Z)-3-phenylpropylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031592
3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 23376507
3-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031701
3-[(4-hydroxy-3-iodophenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3970196
3-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 45114792

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3-[(Z)-thiophen-3-ylmethylideneamino]-1H-quinazolin-4-one?
The IUPAC name of 2-sulfanylidene-3-[(Z)-thiophen-3-ylmethylideneamino]-1H-quinazolin-4-one (CID 9031584) is 2-sulfanylidene-3-[(Z)-thiophen-3-ylmethylideneamino]-1H-quinazolin-4-one.
What is the SMILES notation for 2-sulfanylidene-3-[(Z)-thiophen-3-ylmethylideneamino]-1H-quinazolin-4-one?
The canonical SMILES for 2-sulfanylidene-3-[(Z)-thiophen-3-ylmethylideneamino]-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1/N=C\c1ccsc1.
What is the InChIKey of 2-sulfanylidene-3-[(Z)-thiophen-3-ylmethylideneamino]-1H-quinazolin-4-one?
The InChIKey is WYPRSLZYJKBKFV-AUWJEWJLSA-N. The full InChI is InChI=1S/C13H9N3OS2/c17-12-10-3-1-2-4-11(10)15-13(18)16(12)14-7-9-5-6-19-8-9/h1-8H,(H,15,18)/b14-7-.
What are the key properties of 2-sulfanylidene-3-[(Z)-thiophen-3-ylmethylideneamino]-1H-quinazolin-4-one?
2-sulfanylidene-3-[(Z)-thiophen-3-ylmethylideneamino]-1H-quinazolin-4-one has a molecular weight of 287.37 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3-[(Z)-thiophen-3-ylmethylideneamino]-1H-quinazolin-4-one is sourced from PubChem (CID 9031584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).