4-[(4,4-diisothiocyanatocyclohexyl)methyl]-1,1-diisothiocyanatocyclohexane

C17H20N4S4 — CID 142605494

IUPAC4-[(4,4-diisothiocyanatocyclohexyl)methyl]-1,1-diisothiocyanatocyclohexane
SMILESS=C=NC1(N=C=S)CCC(CC2CCC(N=C=S)(N=C=S)CC2)CC1
InChIInChI=1S/C17H20N4S4/c22-10-18-16(19-11-23)5-1-14(2-6-16)9-15-3-7-17(8-4-15,20-12-24)21-13-25/h14-15H,1-9H2
InChIKeyFCGBVIBZGJNLNN-UHFFFAOYSA-N
MW408.64 g/mol
LogP5.56
Rot. Bonds6

About 4-[(4,4-diisothiocyanatocyclohexyl)methyl]-1,1-diisothiocyanatocyclohexane

4-[(4,4-diisothiocyanatocyclohexyl)methyl]-1,1-diisothiocyanatocyclohexane (PubChem CID 142605494) has the molecular formula C17H20N4S4 and a molecular weight of 408.64 g/mol. Its IUPAC name is 4-[(4,4-diisothiocyanatocyclohexyl)methyl]-1,1-diisothiocyanatocyclohexane.

Molecular Properties

Compound Name4-[(4,4-diisothiocyanatocyclohexyl)methyl]-1,1-diisothiocyanatocyclohexane
PubChem CID142605494
Molecular FormulaC17H20N4S4
Molecular Weight408.64 g/mol
Exact Mass408.06
IUPAC Name4-[(4,4-diisothiocyanatocyclohexyl)methyl]-1,1-diisothiocyanatocyclohexane
SMILESS=C=NC1(N=C=S)CCC(CC2CCC(N=C=S)(N=C=S)CC2)CC1
InChIInChI=1S/C17H20N4S4/c22-10-18-16(19-11-23)5-1-14(2-6-16)9-15-3-7-17(8-4-15,20-12-24)21-13-25/h14-15H,1-9H2
InChIKeyFCGBVIBZGJNLNN-UHFFFAOYSA-N
XLogP5.56
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.64
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-[(4,4-diisothiocyanatocyclohexyl)methyl]-1,1-diisothiocyanatocyclohexane?
The IUPAC name of 4-[(4,4-diisothiocyanatocyclohexyl)methyl]-1,1-diisothiocyanatocyclohexane (CID 142605494) is 4-[(4,4-diisothiocyanatocyclohexyl)methyl]-1,1-diisothiocyanatocyclohexane.
What is the SMILES notation for 4-[(4,4-diisothiocyanatocyclohexyl)methyl]-1,1-diisothiocyanatocyclohexane?
The canonical SMILES for 4-[(4,4-diisothiocyanatocyclohexyl)methyl]-1,1-diisothiocyanatocyclohexane is S=C=NC1(N=C=S)CCC(CC2CCC(N=C=S)(N=C=S)CC2)CC1.
What is the InChIKey of 4-[(4,4-diisothiocyanatocyclohexyl)methyl]-1,1-diisothiocyanatocyclohexane?
The InChIKey is FCGBVIBZGJNLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S4/c22-10-18-16(19-11-23)5-1-14(2-6-16)9-15-3-7-17(8-4-15,20-12-24)21-13-25/h14-15H,1-9H2.
What are the key properties of 4-[(4,4-diisothiocyanatocyclohexyl)methyl]-1,1-diisothiocyanatocyclohexane?
4-[(4,4-diisothiocyanatocyclohexyl)methyl]-1,1-diisothiocyanatocyclohexane has a molecular weight of 408.64 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-diisothiocyanatocyclohexyl)methyl]-1,1-diisothiocyanatocyclohexane is sourced from PubChem (CID 142605494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).