3-[(E)-2-(6-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-methyl-6-thia-4-azatricyclo[5.3.0.02,5]deca-1(7),2(5)-dien-3-amine

C17H19FN2S — CID 155112646

IUPAC3-[(E)-2-(6-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-methyl-6-thia-4-azatricyclo[5.3.0.02,5]deca-1(7),2(5)-dien-3-amine
SMILESCNC1(/C=C/C2=CC=CCC2F)Nc2sc3c(c21)CCC3
InChIInChI=1S/C17H19FN2S/c1-19-17(10-9-11-5-2-3-7-13(11)18)15-12-6-4-8-14(12)21-16(15)20-17/h2-3,5,9-10,13,19-20H,4,6-8H2,1H3/b10-9+
InChIKeyLWGBUHYAPNEGOK-MDZDMXLPSA-N
MW302.42 g/mol
LogP3.82
Rot. Bonds3

About 3-[(E)-2-(6-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-methyl-6-thia-4-azatricyclo[5.3.0.02,5]deca-1(7),2(5)-dien-3-amine

3-[(E)-2-(6-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-methyl-6-thia-4-azatricyclo[5.3.0.02,5]deca-1(7),2(5)-dien-3-amine (PubChem CID 155112646) has the molecular formula C17H19FN2S and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-[(E)-2-(6-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-methyl-6-thia-4-azatricyclo[5.3.0.02,5]deca-1(7),2(5)-dien-3-amine.

Molecular Properties

Compound Name3-[(E)-2-(6-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-methyl-6-thia-4-azatricyclo[5.3.0.02,5]deca-1(7),2(5)-dien-3-amine
PubChem CID155112646
Molecular FormulaC17H19FN2S
Molecular Weight302.42 g/mol
Exact Mass302.13
IUPAC Name3-[(E)-2-(6-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-methyl-6-thia-4-azatricyclo[5.3.0.02,5]deca-1(7),2(5)-dien-3-amine
SMILESCNC1(/C=C/C2=CC=CCC2F)Nc2sc3c(c21)CCC3
InChIInChI=1S/C17H19FN2S/c1-19-17(10-9-11-5-2-3-7-13(11)18)15-12-6-4-8-14(12)21-16(15)20-17/h2-3,5,9-10,13,19-20H,4,6-8H2,1H3/b10-9+
InChIKeyLWGBUHYAPNEGOK-MDZDMXLPSA-N
XLogP3.82
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(E)-2-(6-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-methyl-6-thia-4-azatricyclo[5.3.0.02,5]deca-1(7),2(5)-dien-3-amine with MolForge

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Related Compounds

6-fluoro-N-methylcyclohexa-1,3-dien-1-amine
CID 146924911
2-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3168237
3-methyl-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 123704110
2-[[(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 17390390
2-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbaldehyde
CID 143029616
ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4579453
2-[(2-bromo-2-methylpropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 114327564
N-ethyl-10-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 62189030
ethyl 2-[(3-methylphenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 110827400
7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-12-amine
CID 137261980
[10-(2-methylcyclopropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine
CID 65421530
3-ethyl-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 155737642

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(6-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-methyl-6-thia-4-azatricyclo[5.3.0.02,5]deca-1(7),2(5)-dien-3-amine?
The IUPAC name of 3-[(E)-2-(6-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-methyl-6-thia-4-azatricyclo[5.3.0.02,5]deca-1(7),2(5)-dien-3-amine (CID 155112646) is 3-[(E)-2-(6-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-methyl-6-thia-4-azatricyclo[5.3.0.02,5]deca-1(7),2(5)-dien-3-amine.
What is the SMILES notation for 3-[(E)-2-(6-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-methyl-6-thia-4-azatricyclo[5.3.0.02,5]deca-1(7),2(5)-dien-3-amine?
The canonical SMILES for 3-[(E)-2-(6-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-methyl-6-thia-4-azatricyclo[5.3.0.02,5]deca-1(7),2(5)-dien-3-amine is CNC1(/C=C/C2=CC=CCC2F)Nc2sc3c(c21)CCC3.
What is the InChIKey of 3-[(E)-2-(6-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-methyl-6-thia-4-azatricyclo[5.3.0.02,5]deca-1(7),2(5)-dien-3-amine?
The InChIKey is LWGBUHYAPNEGOK-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H19FN2S/c1-19-17(10-9-11-5-2-3-7-13(11)18)15-12-6-4-8-14(12)21-16(15)20-17/h2-3,5,9-10,13,19-20H,4,6-8H2,1H3/b10-9+.
What are the key properties of 3-[(E)-2-(6-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-methyl-6-thia-4-azatricyclo[5.3.0.02,5]deca-1(7),2(5)-dien-3-amine?
3-[(E)-2-(6-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-methyl-6-thia-4-azatricyclo[5.3.0.02,5]deca-1(7),2(5)-dien-3-amine has a molecular weight of 302.42 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(6-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-methyl-6-thia-4-azatricyclo[5.3.0.02,5]deca-1(7),2(5)-dien-3-amine is sourced from PubChem (CID 155112646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).