[cyclohexyl(2-methylpropyl)carbamothioyl]sulfanyl N-cyclohexyl-N-(2-methylpropyl)carbamodithioate

C22H40N2S4 — CID 56985570

IUPAC[cyclohexyl(2-methylpropyl)carbamothioyl]sulfanyl N-cyclohexyl-N-(2-methylpropyl)carbamodithioate
SMILESCC(C)CN(C(=S)SSC(=S)N(CC(C)C)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H40N2S4/c1-17(2)15-23(19-11-7-5-8-12-19)21(25)27-28-22(26)24(16-18(3)4)20-13-9-6-10-14-20/h17-20H,5-16H2,1-4H3
InChIKeyLYNSRGJEQDFIIS-UHFFFAOYSA-N
MW460.84 g/mol
LogP7.52
Rot. Bonds6

About [cyclohexyl(2-methylpropyl)carbamothioyl]sulfanyl N-cyclohexyl-N-(2-methylpropyl)carbamodithioate

[cyclohexyl(2-methylpropyl)carbamothioyl]sulfanyl N-cyclohexyl-N-(2-methylpropyl)carbamodithioate (PubChem CID 56985570) has the molecular formula C22H40N2S4 and a molecular weight of 460.84 g/mol. Its IUPAC name is [cyclohexyl(2-methylpropyl)carbamothioyl]sulfanyl N-cyclohexyl-N-(2-methylpropyl)carbamodithioate.

Molecular Properties

Compound Name[cyclohexyl(2-methylpropyl)carbamothioyl]sulfanyl N-cyclohexyl-N-(2-methylpropyl)carbamodithioate
PubChem CID56985570
Molecular FormulaC22H40N2S4
Molecular Weight460.84 g/mol
Exact Mass460.21
IUPAC Name[cyclohexyl(2-methylpropyl)carbamothioyl]sulfanyl N-cyclohexyl-N-(2-methylpropyl)carbamodithioate
SMILESCC(C)CN(C(=S)SSC(=S)N(CC(C)C)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H40N2S4/c1-17(2)15-23(19-11-7-5-8-12-19)21(25)27-28-22(26)24(16-18(3)4)20-13-9-6-10-14-20/h17-20H,5-16H2,1-4H3
InChIKeyLYNSRGJEQDFIIS-UHFFFAOYSA-N
XLogP7.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [cyclohexyl(2-methylpropyl)carbamothioyl]sulfanyl N-cyclohexyl-N-(2-methylpropyl)carbamodithioate?
The IUPAC name of [cyclohexyl(2-methylpropyl)carbamothioyl]sulfanyl N-cyclohexyl-N-(2-methylpropyl)carbamodithioate (CID 56985570) is [cyclohexyl(2-methylpropyl)carbamothioyl]sulfanyl N-cyclohexyl-N-(2-methylpropyl)carbamodithioate.
What is the SMILES notation for [cyclohexyl(2-methylpropyl)carbamothioyl]sulfanyl N-cyclohexyl-N-(2-methylpropyl)carbamodithioate?
The canonical SMILES for [cyclohexyl(2-methylpropyl)carbamothioyl]sulfanyl N-cyclohexyl-N-(2-methylpropyl)carbamodithioate is CC(C)CN(C(=S)SSC(=S)N(CC(C)C)C1CCCCC1)C1CCCCC1.
What is the InChIKey of [cyclohexyl(2-methylpropyl)carbamothioyl]sulfanyl N-cyclohexyl-N-(2-methylpropyl)carbamodithioate?
The InChIKey is LYNSRGJEQDFIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2S4/c1-17(2)15-23(19-11-7-5-8-12-19)21(25)27-28-22(26)24(16-18(3)4)20-13-9-6-10-14-20/h17-20H,5-16H2,1-4H3.
What are the key properties of [cyclohexyl(2-methylpropyl)carbamothioyl]sulfanyl N-cyclohexyl-N-(2-methylpropyl)carbamodithioate?
[cyclohexyl(2-methylpropyl)carbamothioyl]sulfanyl N-cyclohexyl-N-(2-methylpropyl)carbamodithioate has a molecular weight of 460.84 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexyl(2-methylpropyl)carbamothioyl]sulfanyl N-cyclohexyl-N-(2-methylpropyl)carbamodithioate is sourced from PubChem (CID 56985570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).