3,5-difluoro-4-(1-oxo-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile

C14H11F2N3OS — CID 22748336

IUPAC3,5-difluoro-4-(1-oxo-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile
SMILESN#Cc1cc(F)c(N2C(=O)C3CCCCN3C2=S)c(F)c1
InChIInChI=1S/C14H11F2N3OS/c15-9-5-8(7-17)6-10(16)12(9)19-13(20)11-3-1-2-4-18(11)14(19)21/h5-6,11H,1-4H2
InChIKeyCSBXWMFYBLATBW-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.32
Rot. Bonds1

About 3,5-difluoro-4-(1-oxo-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile

3,5-difluoro-4-(1-oxo-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile (PubChem CID 22748336) has the molecular formula C14H11F2N3OS and a molecular weight of 307.32 g/mol. Its IUPAC name is 3,5-difluoro-4-(1-oxo-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-(1-oxo-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile
PubChem CID22748336
Molecular FormulaC14H11F2N3OS
Molecular Weight307.32 g/mol
Exact Mass307.06
IUPAC Name3,5-difluoro-4-(1-oxo-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile
SMILESN#Cc1cc(F)c(N2C(=O)C3CCCCN3C2=S)c(F)c1
InChIInChI=1S/C14H11F2N3OS/c15-9-5-8(7-17)6-10(16)12(9)19-13(20)11-3-1-2-4-18(11)14(19)21/h5-6,11H,1-4H2
InChIKeyCSBXWMFYBLATBW-UHFFFAOYSA-N
XLogP2.32
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyano-2,6-difluorophenyl)azepane-2-carboxylic acid
CID 81294626
methyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate
CID 115534551
2-(2-fluoro-4-methoxyphenyl)-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-1-one
CID 22748339
4-(2-cyclopentylpyrrolidin-1-yl)-3,5-difluorobenzonitrile
CID 81282970
(10aS)-2-phenyl-3-sulfanylidene-6,7,8,9,10,10a-hexahydro-5H-imidazo[1,5-a]azocin-1-one
CID 125474081
1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid
CID 81293301
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzonitrile
CID 79929567
3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 81285282
3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]benzonitrile
CID 133281061
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3,5-difluorobenzonitrile
CID 81283690
2-(4-bromo-2,6-difluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79914669
3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 78949602

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(1-oxo-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile?
The IUPAC name of 3,5-difluoro-4-(1-oxo-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile (CID 22748336) is 3,5-difluoro-4-(1-oxo-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-(1-oxo-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile?
The canonical SMILES for 3,5-difluoro-4-(1-oxo-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile is N#Cc1cc(F)c(N2C(=O)C3CCCCN3C2=S)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(1-oxo-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile?
The InChIKey is CSBXWMFYBLATBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3OS/c15-9-5-8(7-17)6-10(16)12(9)19-13(20)11-3-1-2-4-18(11)14(19)21/h5-6,11H,1-4H2.
What are the key properties of 3,5-difluoro-4-(1-oxo-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile?
3,5-difluoro-4-(1-oxo-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile has a molecular weight of 307.32 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(1-oxo-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile is sourced from PubChem (CID 22748336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).