3-(2,6-difluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one

C14H12F2N2OS — CID 167998173

IUPAC3-(2,6-difluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one
SMILESO=C1C2CCCCC2=NC(=S)N1c1c(F)cccc1F
InChIInChI=1S/C14H12F2N2OS/c15-9-5-3-6-10(16)12(9)18-13(19)8-4-1-2-7-11(8)17-14(18)20/h3,5-6,8H,1-2,4,7H2
InChIKeyYNBCWVQZCQAOKD-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.23
Rot. Bonds1

About 3-(2,6-difluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one

3-(2,6-difluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one (PubChem CID 167998173) has the molecular formula C14H12F2N2OS and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one
PubChem CID167998173
Molecular FormulaC14H12F2N2OS
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name3-(2,6-difluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one
SMILESO=C1C2CCCCC2=NC(=S)N1c1c(F)cccc1F
InChIInChI=1S/C14H12F2N2OS/c15-9-5-3-6-10(16)12(9)18-13(19)8-4-1-2-7-11(8)17-14(18)20/h3,5-6,8H,1-2,4,7H2
InChIKeyYNBCWVQZCQAOKD-UHFFFAOYSA-N
XLogP3.23
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.23
H-Bond Donors ≤ 50
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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CID 79193703
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CID 60646538
(3aS)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one
CID 98265737
N-(2-fluorophenyl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide
CID 78457876
2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-3aH-indazol-3-one
CID 63276255
2-(4-bromophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one
CID 3745935
2-(2-fluoro-4-isocyanophenyl)cyclohexan-1-one
CID 158950826
3-cyclopropyl-1-(2,6-difluorophenyl)-6,7-dihydro-5H-indazol-4-one
CID 82590928
2-tert-butyl-4,5,6,7-tetrahydro-3aH-indazol-3-one
CID 61382764
7,8,9,10-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-6-amine
CID 12823462
cycloheptyl-(2,6-difluorophenyl)methanamine
CID 65399556
2-(3,4-dichlorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
CID 60646352

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one?
The IUPAC name of 3-(2,6-difluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one (CID 167998173) is 3-(2,6-difluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one.
What is the SMILES notation for 3-(2,6-difluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one?
The canonical SMILES for 3-(2,6-difluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one is O=C1C2CCCCC2=NC(=S)N1c1c(F)cccc1F.
What is the InChIKey of 3-(2,6-difluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one?
The InChIKey is YNBCWVQZCQAOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2OS/c15-9-5-3-6-10(16)12(9)18-13(19)8-4-1-2-7-11(8)17-14(18)20/h3,5-6,8H,1-2,4,7H2.
What are the key properties of 3-(2,6-difluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one?
3-(2,6-difluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one has a molecular weight of 294.33 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-4-one is sourced from PubChem (CID 167998173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).