1-(4-cyclohexylbutyl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyldecan-4-yl)-4-isothiocyanatocyclohexane;1-(6-cyclohexylhexan-3-yl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyloctan-4-yl)-4-isothiocyanatocyclohexane;1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane

C98H171N5S5 — CID 173389551

IUPAC1-(4-cyclohexylbutyl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyldecan-4-yl)-4-isothiocyanatocyclohexane;1-(6-cyclohexylhexan-3-yl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyloctan-4-yl)-4-isothiocyanatocyclohexane;1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane
SMILESCC(CCCC1CCCCC1)C1CCC(N=C=S)CC1.CCC(CCCC1CCCCC1)C1CCC(N=C=S)CC1.CCCCC(CCCC1CCCCC1)C1CCC(N=C=S)CC1.CCCCCCC(CCCC1CCCCC1)C1CCC(N=C=S)CC1.S=C=NC1CCC(CCCCC2CCCCC2)CC1
InChIInChI=1S/C23H41NS.C21H37NS.C19H33NS.C18H31NS.C17H29NS/c1-2-3-4-8-13-21(14-9-12-20-10-6-5-7-11-20)22-15-17-23(18-16-22)24-19-25;1-2-3-11-19(12-7-10-18-8-5-4-6-9-18)20-13-15-21(16-14-20)22-17-23;1-2-17(10-6-9-16-7-4-3-5-8-16)18-11-13-19(14-12-18)20-15-21;1-15(6-5-9-16-7-3-2-4-8-16)17-10-12-18(13-11-17)19-14-20;19-14-18-17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h20-23H,2-18H2,1H3;18-21H,2-16H2,1H3;16-19H,2-14H2,1H3;15-18H,2-13H2,1H3;15-17H,1-13H2
InChIKeyWVIALHLXWYITLC-UHFFFAOYSA-N
MW1579.82 g/mol
LogP33.44
Rot. Bonds39

About 1-(4-cyclohexylbutyl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyldecan-4-yl)-4-isothiocyanatocyclohexane;1-(6-cyclohexylhexan-3-yl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyloctan-4-yl)-4-isothiocyanatocyclohexane;1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane

1-(4-cyclohexylbutyl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyldecan-4-yl)-4-isothiocyanatocyclohexane;1-(6-cyclohexylhexan-3-yl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyloctan-4-yl)-4-isothiocyanatocyclohexane;1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane (PubChem CID 173389551) has the molecular formula C98H171N5S5 and a molecular weight of 1579.82 g/mol. Its IUPAC name is 1-(4-cyclohexylbutyl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyldecan-4-yl)-4-isothiocyanatocyclohexane;1-(6-cyclohexylhexan-3-yl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyloctan-4-yl)-4-isothiocyanatocyclohexane;1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane.

Molecular Properties

Compound Name1-(4-cyclohexylbutyl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyldecan-4-yl)-4-isothiocyanatocyclohexane;1-(6-cyclohexylhexan-3-yl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyloctan-4-yl)-4-isothiocyanatocyclohexane;1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane
PubChem CID173389551
Molecular FormulaC98H171N5S5
Molecular Weight1579.82 g/mol
Exact Mass1578.21
IUPAC Name1-(4-cyclohexylbutyl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyldecan-4-yl)-4-isothiocyanatocyclohexane;1-(6-cyclohexylhexan-3-yl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyloctan-4-yl)-4-isothiocyanatocyclohexane;1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane
SMILESCC(CCCC1CCCCC1)C1CCC(N=C=S)CC1.CCC(CCCC1CCCCC1)C1CCC(N=C=S)CC1.CCCCC(CCCC1CCCCC1)C1CCC(N=C=S)CC1.CCCCCCC(CCCC1CCCCC1)C1CCC(N=C=S)CC1.S=C=NC1CCC(CCCCC2CCCCC2)CC1
InChIInChI=1S/C23H41NS.C21H37NS.C19H33NS.C18H31NS.C17H29NS/c1-2-3-4-8-13-21(14-9-12-20-10-6-5-7-11-20)22-15-17-23(18-16-22)24-19-25;1-2-3-11-19(12-7-10-18-8-5-4-6-9-18)20-13-15-21(16-14-20)22-17-23;1-2-17(10-6-9-16-7-4-3-5-8-16)18-11-13-19(14-12-18)20-15-21;1-15(6-5-9-16-7-3-2-4-8-16)17-10-12-18(13-11-17)19-14-20;19-14-18-17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h20-23H,2-18H2,1H3;18-21H,2-16H2,1H3;16-19H,2-14H2,1H3;15-18H,2-13H2,1H3;15-17H,1-13H2
InChIKeyWVIALHLXWYITLC-UHFFFAOYSA-N
XLogP33.44
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001579.82
LogP ≤ 533.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze 1-(4-cyclohexylbutyl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyldecan-4-yl)-4-isothiocyanatocyclohexane;1-(6-cyclohexylhexan-3-yl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyloctan-4-yl)-4-isothiocyanatocyclohexane;1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane
CID 88597631
7-cyclohexylheptan-3-ylcyclohexane
CID 90866446
1-cyclobutylnonan-5-ylcyclobutane
CID 173183497
nonan-3-ylcyclopentane
CID 19893531
undecan-5-ylcyclohexane
CID 524419
hexadecan-8-ylcyclohexane
CID 91510029
octan-2-ylcyclopropane
CID 18968125
2-cyclopropylheptylcyclohexane
CID 57268487
tetradecylcyclododecane
CID 169026037
octylcyclotetradecane
CID 175261841
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylbutyl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyldecan-4-yl)-4-isothiocyanatocyclohexane;1-(6-cyclohexylhexan-3-yl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyloctan-4-yl)-4-isothiocyanatocyclohexane;1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane?
The IUPAC name of 1-(4-cyclohexylbutyl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyldecan-4-yl)-4-isothiocyanatocyclohexane;1-(6-cyclohexylhexan-3-yl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyloctan-4-yl)-4-isothiocyanatocyclohexane;1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane (CID 173389551) is 1-(4-cyclohexylbutyl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyldecan-4-yl)-4-isothiocyanatocyclohexane;1-(6-cyclohexylhexan-3-yl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyloctan-4-yl)-4-isothiocyanatocyclohexane;1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane.
What is the SMILES notation for 1-(4-cyclohexylbutyl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyldecan-4-yl)-4-isothiocyanatocyclohexane;1-(6-cyclohexylhexan-3-yl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyloctan-4-yl)-4-isothiocyanatocyclohexane;1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane?
The canonical SMILES for 1-(4-cyclohexylbutyl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyldecan-4-yl)-4-isothiocyanatocyclohexane;1-(6-cyclohexylhexan-3-yl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyloctan-4-yl)-4-isothiocyanatocyclohexane;1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane is CC(CCCC1CCCCC1)C1CCC(N=C=S)CC1.CCC(CCCC1CCCCC1)C1CCC(N=C=S)CC1.CCCCC(CCCC1CCCCC1)C1CCC(N=C=S)CC1.CCCCCCC(CCCC1CCCCC1)C1CCC(N=C=S)CC1.S=C=NC1CCC(CCCCC2CCCCC2)CC1.
What is the InChIKey of 1-(4-cyclohexylbutyl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyldecan-4-yl)-4-isothiocyanatocyclohexane;1-(6-cyclohexylhexan-3-yl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyloctan-4-yl)-4-isothiocyanatocyclohexane;1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane?
The InChIKey is WVIALHLXWYITLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NS.C21H37NS.C19H33NS.C18H31NS.C17H29NS/c1-2-3-4-8-13-21(14-9-12-20-10-6-5-7-11-20)22-15-17-23(18-16-22)24-19-25;1-2-3-11-19(12-7-10-18-8-5-4-6-9-18)20-13-15-21(16-14-20)22-17-23;1-2-17(10-6-9-16-7-4-3-5-8-16)18-11-13-19(14-12-18)20-15-21;1-15(6-5-9-16-7-3-2-4-8-16)17-10-12-18(13-11-17)19-14-20;19-14-18-17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h20-23H,2-18H2,1H3;18-21H,2-16H2,1H3;16-19H,2-14H2,1H3;15-18H,2-13H2,1H3;15-17H,1-13H2.
What are the key properties of 1-(4-cyclohexylbutyl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyldecan-4-yl)-4-isothiocyanatocyclohexane;1-(6-cyclohexylhexan-3-yl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyloctan-4-yl)-4-isothiocyanatocyclohexane;1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane?
1-(4-cyclohexylbutyl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyldecan-4-yl)-4-isothiocyanatocyclohexane;1-(6-cyclohexylhexan-3-yl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyloctan-4-yl)-4-isothiocyanatocyclohexane;1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane has a molecular weight of 1579.82 g/mol, XLogP of 33.44, 39 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylbutyl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyldecan-4-yl)-4-isothiocyanatocyclohexane;1-(6-cyclohexylhexan-3-yl)-4-isothiocyanatocyclohexane;1-(1-cyclohexyloctan-4-yl)-4-isothiocyanatocyclohexane;1-(5-cyclohexylpentan-2-yl)-4-isothiocyanatocyclohexane is sourced from PubChem (CID 173389551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).