3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one

C18H18N4OS2 — CID 9031745

IUPAC3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1/N=C\c1ccc(N2CCCCC2)s1
InChIInChI=1S/C18H18N4OS2/c23-17-14-6-2-3-7-15(14)20-18(24)22(17)19-12-13-8-9-16(25-13)21-10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11H2,(H,20,24)/b19-12-
InChIKeyGEZZXMXJLIYRPF-UNOMPAQXSA-N
MW370.50 g/mol
LogP3.99
Rot. Bonds3

About 3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one

3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 9031745) has the molecular formula C18H18N4OS2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID9031745
Molecular FormulaC18H18N4OS2
Molecular Weight370.50 g/mol
Exact Mass370.09
IUPAC Name3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1/N=C\c1ccc(N2CCCCC2)s1
InChIInChI=1S/C18H18N4OS2/c23-17-14-6-2-3-7-15(14)20-18(24)22(17)19-12-13-8-9-16(25-13)21-10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11H2,(H,20,24)/b19-12-
InChIKeyGEZZXMXJLIYRPF-UNOMPAQXSA-N
XLogP3.99
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one (CID 9031745) is 3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1/N=C\c1ccc(N2CCCCC2)s1.
What is the InChIKey of 3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is GEZZXMXJLIYRPF-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H18N4OS2/c23-17-14-6-2-3-7-15(14)20-18(24)22(17)19-12-13-8-9-16(25-13)21-10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11H2,(H,20,24)/b19-12-.
What are the key properties of 3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 370.50 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 9031745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).