7-[2-(4,4-difluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene

C16H18F2N2S — CID 130360738

IUPAC7-[2-(4,4-difluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
SMILESFC1(F)CCC(CCC2c3sccc3-c3cncn32)CC1
InChIInChI=1S/C16H18F2N2S/c17-16(18)6-3-11(4-7-16)1-2-13-15-12(5-8-21-15)14-9-19-10-20(13)14/h5,8-11,13H,1-4,6-7H2
InChIKeyURHYSPGRGXUOPT-UHFFFAOYSA-N
MW308.40 g/mol
LogP5.12
Rot. Bonds3

About 7-[2-(4,4-difluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene

7-[2-(4,4-difluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene (PubChem CID 130360738) has the molecular formula C16H18F2N2S and a molecular weight of 308.40 g/mol. Its IUPAC name is 7-[2-(4,4-difluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene.

Molecular Properties

Compound Name7-[2-(4,4-difluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
PubChem CID130360738
Molecular FormulaC16H18F2N2S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name7-[2-(4,4-difluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
SMILESFC1(F)CCC(CCC2c3sccc3-c3cncn32)CC1
InChIInChI=1S/C16H18F2N2S/c17-16(18)6-3-11(4-7-16)1-2-13-15-12(5-8-21-15)14-9-19-10-20(13)14/h5,8-11,13H,1-4,6-7H2
InChIKeyURHYSPGRGXUOPT-UHFFFAOYSA-N
XLogP5.12
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.40
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-[2-(4,4-difluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene with MolForge

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Related Compounds

(7R)-7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360275
(7S)-7-[2-(4-fluorooxan-4-yl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360636
(7S)-7-(cyclohexyloxymethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360476
(7R)-7-(3,3-difluorocyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360306
7-[(1S)-3,3-difluorocyclohexyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360317
(7S)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(1S)-1-cyclohexyl-2-[(7R)-3-thia-8,10-diazatricyclo[6.3.0.02,6]undeca-1(11),2(6),4,9-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol
CID 162266425
(7S)-7-(4-methylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 161321175
cis-(1S,2S)-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]cyclopentan-1-ol
CID 130360648
1-fluoro-4-[2-(9-methoxy-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol
CID 118917052
[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]methanol
CID 118916947
7-(2,2-dimethyloxan-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360331
1-(4,4-difluorocyclohexyl)-2-(10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine
CID 118916990

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4,4-difluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The IUPAC name of 7-[2-(4,4-difluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene (CID 130360738) is 7-[2-(4,4-difluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene.
What is the SMILES notation for 7-[2-(4,4-difluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The canonical SMILES for 7-[2-(4,4-difluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene is FC1(F)CCC(CCC2c3sccc3-c3cncn32)CC1.
What is the InChIKey of 7-[2-(4,4-difluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The InChIKey is URHYSPGRGXUOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2S/c17-16(18)6-3-11(4-7-16)1-2-13-15-12(5-8-21-15)14-9-19-10-20(13)14/h5,8-11,13H,1-4,6-7H2.
What are the key properties of 7-[2-(4,4-difluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
7-[2-(4,4-difluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene has a molecular weight of 308.40 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4,4-difluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene is sourced from PubChem (CID 130360738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).