1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene

C25H31NS — CID 168853386

IUPAC1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(N=C=S)cc3)c(C)c2)CC1
InChIInChI=1S/C25H31NS/c1-3-4-5-6-20-7-9-21(10-8-20)23-13-16-25(19(2)17-23)22-11-14-24(15-12-22)26-18-27/h11-17,20-21H,3-10H2,1-2H3
InChIKeyPSJHMTCAKOKNAS-UHFFFAOYSA-N
MW377.60 g/mol
LogP8.25
Rot. Bonds7

About 1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene

1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene (PubChem CID 168853386) has the molecular formula C25H31NS and a molecular weight of 377.60 g/mol. Its IUPAC name is 1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene.

Molecular Properties

Compound Name1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene
PubChem CID168853386
Molecular FormulaC25H31NS
Molecular Weight377.60 g/mol
Exact Mass377.22
IUPAC Name1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(N=C=S)cc3)c(C)c2)CC1
InChIInChI=1S/C25H31NS/c1-3-4-5-6-20-7-9-21(10-8-20)23-13-16-25(19(2)17-23)22-11-14-24(15-12-22)26-18-27/h11-17,20-21H,3-10H2,1-2H3
InChIKeyPSJHMTCAKOKNAS-UHFFFAOYSA-N
XLogP8.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.60
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22157189
1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22152674
1-isothiocyanato-4-(4-nonylcyclohexyl)benzene
CID 86119952
1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157310
1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157227
1-isothiocyanato-2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 168853369
3-fluoro-5-isothiocyanato-2-[2-methyl-4-(4-pentylcyclohexyl)phenyl]pyrazine
CID 171432479
2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272948
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
1-[4-(4-butylcyclohexyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene
CID 165392335
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
N-[[4-[3-methyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]prop-2-enamide
CID 134246290

Frequently Asked Questions

What is the IUPAC name of 1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene?
The IUPAC name of 1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene (CID 168853386) is 1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene.
What is the SMILES notation for 1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene?
The canonical SMILES for 1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene is CCCCCC1CCC(c2ccc(-c3ccc(N=C=S)cc3)c(C)c2)CC1.
What is the InChIKey of 1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene?
The InChIKey is PSJHMTCAKOKNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NS/c1-3-4-5-6-20-7-9-21(10-8-20)23-13-16-25(19(2)17-23)22-11-14-24(15-12-22)26-18-27/h11-17,20-21H,3-10H2,1-2H3.
What are the key properties of 1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene?
1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene has a molecular weight of 377.60 g/mol, XLogP of 8.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene is sourced from PubChem (CID 168853386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).