1,3-difluoro-2-isothiocyanato-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene

C22H29F2NS — CID 15095371

IUPAC1,3-difluoro-2-isothiocyanato-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESCCCC1CCC(C2CCC(c3cc(F)c(N=C=S)c(F)c3)CC2)CC1
InChIInChI=1S/C22H29F2NS/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-20(23)22(25-14-26)21(24)13-19/h12-13,15-18H,2-11H2,1H3
InChIKeyJEUAOKHTTSUQKN-UHFFFAOYSA-N
MW377.54 g/mol
LogP7.58
Rot. Bonds5

About 1,3-difluoro-2-isothiocyanato-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene

1,3-difluoro-2-isothiocyanato-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene (PubChem CID 15095371) has the molecular formula C22H29F2NS and a molecular weight of 377.54 g/mol. Its IUPAC name is 1,3-difluoro-2-isothiocyanato-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-isothiocyanato-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
PubChem CID15095371
Molecular FormulaC22H29F2NS
Molecular Weight377.54 g/mol
Exact Mass377.20
IUPAC Name1,3-difluoro-2-isothiocyanato-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESCCCC1CCC(C2CCC(c3cc(F)c(N=C=S)c(F)c3)CC2)CC1
InChIInChI=1S/C22H29F2NS/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-20(23)22(25-14-26)21(24)13-19/h12-13,15-18H,2-11H2,1H3
InChIKeyJEUAOKHTTSUQKN-UHFFFAOYSA-N
XLogP7.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.54
LogP ≤ 57.58
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'}

Analyze 1,3-difluoro-2-isothiocyanato-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-isothiocyanato-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 1,3-difluoro-2-isothiocyanato-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene (CID 15095371) is 1,3-difluoro-2-isothiocyanato-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-isothiocyanato-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 1,3-difluoro-2-isothiocyanato-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene is CCCC1CCC(C2CCC(c3cc(F)c(N=C=S)c(F)c3)CC2)CC1.
What is the InChIKey of 1,3-difluoro-2-isothiocyanato-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The InChIKey is JEUAOKHTTSUQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2NS/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-20(23)22(25-14-26)21(24)13-19/h12-13,15-18H,2-11H2,1H3.
What are the key properties of 1,3-difluoro-2-isothiocyanato-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
1,3-difluoro-2-isothiocyanato-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene has a molecular weight of 377.54 g/mol, XLogP of 7.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-isothiocyanato-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 15095371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).