2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one

C8H10N2OS — CID 170921052

IUPAC2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one
SMILESO=C1NC(=S)N=C2CCCCC12
InChIInChI=1S/C8H10N2OS/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h5H,1-4H2,(H,10,11,12)
InChIKeyAFGWCERJHDRFGX-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.03
Rot. Bonds

About 2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one

2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one (PubChem CID 170921052) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one
PubChem CID170921052
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one
SMILESO=C1NC(=S)N=C2CCCCC12
InChIInChI=1S/C8H10N2OS/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h5H,1-4H2,(H,10,11,12)
InChIKeyAFGWCERJHDRFGX-UHFFFAOYSA-N
XLogP1.03
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-one
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3-(2,6-difluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one
CID 167998173
6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-4a,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 75683798
(2E)-2-(4,6,8-trimethylquinazolin-2-yl)imino-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137316030
2-[(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)sulfanyl]acetic acid
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(1S,2S,6R,7R)-4-azatetracyclo[12.5.0.02,6.07,13]nonadec-13-ene-3,5-dione
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4-phenyl-2-sulfanylidene-3,4,4a,6,7,8-hexahydroquinazolin-5-one
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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one?
The IUPAC name of 2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one (CID 170921052) is 2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one.
What is the SMILES notation for 2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one?
The canonical SMILES for 2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one is O=C1NC(=S)N=C2CCCCC12.
What is the InChIKey of 2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one?
The InChIKey is AFGWCERJHDRFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h5H,1-4H2,(H,10,11,12).
What are the key properties of 2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one?
2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one has a molecular weight of 182.25 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one is sourced from PubChem (CID 170921052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).