1-isothiocyanato-4-(4-propylcyclohexyl)benzene

C16H21NS — CID 595323

IUPAC1-isothiocyanato-4-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2ccc(N=C=S)cc2)CC1
InChIInChI=1S/C16H21NS/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)17-12-18/h8-11,13-14H,2-7H2,1H3
InChIKeyIPCQSBSEIBDYIY-UHFFFAOYSA-N
MW259.42 g/mol
LogP5.49
Rot. Bonds4

About 1-isothiocyanato-4-(4-propylcyclohexyl)benzene

1-isothiocyanato-4-(4-propylcyclohexyl)benzene (PubChem CID 595323) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is 1-isothiocyanato-4-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name1-isothiocyanato-4-(4-propylcyclohexyl)benzene
PubChem CID595323
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC Name1-isothiocyanato-4-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2ccc(N=C=S)cc2)CC1
InChIInChI=1S/C16H21NS/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)17-12-18/h8-11,13-14H,2-7H2,1H3
InChIKeyIPCQSBSEIBDYIY-UHFFFAOYSA-N
XLogP5.49
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.42
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-4-(4-propylcyclohexyl)benzene?
The IUPAC name of 1-isothiocyanato-4-(4-propylcyclohexyl)benzene (CID 595323) is 1-isothiocyanato-4-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 1-isothiocyanato-4-(4-propylcyclohexyl)benzene?
The canonical SMILES for 1-isothiocyanato-4-(4-propylcyclohexyl)benzene is CCCC1CCC(c2ccc(N=C=S)cc2)CC1.
What is the InChIKey of 1-isothiocyanato-4-(4-propylcyclohexyl)benzene?
The InChIKey is IPCQSBSEIBDYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NS/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)17-12-18/h8-11,13-14H,2-7H2,1H3.
What are the key properties of 1-isothiocyanato-4-(4-propylcyclohexyl)benzene?
1-isothiocyanato-4-(4-propylcyclohexyl)benzene has a molecular weight of 259.42 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 595323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).