3-fluoro-5-isothiocyanato-2-[2-methyl-4-(4-pentylcyclohexyl)phenyl]pyrazine

C23H28FN3S — CID 171432479

IUPAC3-fluoro-5-isothiocyanato-2-[2-methyl-4-(4-pentylcyclohexyl)phenyl]pyrazine
SMILESCCCCCC1CCC(c2ccc(-c3ncc(N=C=S)nc3F)c(C)c2)CC1
InChIInChI=1S/C23H28FN3S/c1-3-4-5-6-17-7-9-18(10-8-17)19-11-12-20(16(2)13-19)22-23(24)27-21(14-25-22)26-15-28/h11-14,17-18H,3-10H2,1-2H3
InChIKeyJWRNOXAJNHKLOL-UHFFFAOYSA-N
MW397.56 g/mol
LogP7.18
Rot. Bonds7

About 3-fluoro-5-isothiocyanato-2-[2-methyl-4-(4-pentylcyclohexyl)phenyl]pyrazine

3-fluoro-5-isothiocyanato-2-[2-methyl-4-(4-pentylcyclohexyl)phenyl]pyrazine (PubChem CID 171432479) has the molecular formula C23H28FN3S and a molecular weight of 397.56 g/mol. Its IUPAC name is 3-fluoro-5-isothiocyanato-2-[2-methyl-4-(4-pentylcyclohexyl)phenyl]pyrazine.

Molecular Properties

Compound Name3-fluoro-5-isothiocyanato-2-[2-methyl-4-(4-pentylcyclohexyl)phenyl]pyrazine
PubChem CID171432479
Molecular FormulaC23H28FN3S
Molecular Weight397.56 g/mol
Exact Mass397.20
IUPAC Name3-fluoro-5-isothiocyanato-2-[2-methyl-4-(4-pentylcyclohexyl)phenyl]pyrazine
SMILESCCCCCC1CCC(c2ccc(-c3ncc(N=C=S)nc3F)c(C)c2)CC1
InChIInChI=1S/C23H28FN3S/c1-3-4-5-6-17-7-9-18(10-8-17)19-11-12-20(16(2)13-19)22-23(24)27-21(14-25-22)26-15-28/h11-14,17-18H,3-10H2,1-2H3
InChIKeyJWRNOXAJNHKLOL-UHFFFAOYSA-N
XLogP7.18
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene
CID 168853386
1-isothiocyanato-4-(4-nonylcyclohexyl)benzene
CID 86119952
1-isothiocyanato-2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 168853369
1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157310
2,3-difluoro-5-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]pyridine
CID 67688098
1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene
CID 18646819
1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22157189
1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22152674
1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157227
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
2-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-5-(4-pentylcyclohexyl)pyridine
CID 19101308
1-[2-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-isothiocyanatobenzene
CID 165166518

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-isothiocyanato-2-[2-methyl-4-(4-pentylcyclohexyl)phenyl]pyrazine?
The IUPAC name of 3-fluoro-5-isothiocyanato-2-[2-methyl-4-(4-pentylcyclohexyl)phenyl]pyrazine (CID 171432479) is 3-fluoro-5-isothiocyanato-2-[2-methyl-4-(4-pentylcyclohexyl)phenyl]pyrazine.
What is the SMILES notation for 3-fluoro-5-isothiocyanato-2-[2-methyl-4-(4-pentylcyclohexyl)phenyl]pyrazine?
The canonical SMILES for 3-fluoro-5-isothiocyanato-2-[2-methyl-4-(4-pentylcyclohexyl)phenyl]pyrazine is CCCCCC1CCC(c2ccc(-c3ncc(N=C=S)nc3F)c(C)c2)CC1.
What is the InChIKey of 3-fluoro-5-isothiocyanato-2-[2-methyl-4-(4-pentylcyclohexyl)phenyl]pyrazine?
The InChIKey is JWRNOXAJNHKLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3S/c1-3-4-5-6-17-7-9-18(10-8-17)19-11-12-20(16(2)13-19)22-23(24)27-21(14-25-22)26-15-28/h11-14,17-18H,3-10H2,1-2H3.
What are the key properties of 3-fluoro-5-isothiocyanato-2-[2-methyl-4-(4-pentylcyclohexyl)phenyl]pyrazine?
3-fluoro-5-isothiocyanato-2-[2-methyl-4-(4-pentylcyclohexyl)phenyl]pyrazine has a molecular weight of 397.56 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-isothiocyanato-2-[2-methyl-4-(4-pentylcyclohexyl)phenyl]pyrazine is sourced from PubChem (CID 171432479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).