ethyl N-cyclohexyl-N-octanoylcarbamodithioate

C17H31NOS2 — CID 44550749

IUPACethyl N-cyclohexyl-N-octanoylcarbamodithioate
SMILESCCCCCCCC(=O)N(C(=S)SCC)C1CCCCC1
InChIInChI=1S/C17H31NOS2/c1-3-5-6-7-11-14-16(19)18(17(20)21-4-2)15-12-9-8-10-13-15/h15H,3-14H2,1-2H3
InChIKeyNBOUJCGYKMCMDS-UHFFFAOYSA-N
MW329.58 g/mol
LogP5.55
Rot. Bonds8

About ethyl N-cyclohexyl-N-octanoylcarbamodithioate

ethyl N-cyclohexyl-N-octanoylcarbamodithioate (PubChem CID 44550749) has the molecular formula C17H31NOS2 and a molecular weight of 329.58 g/mol. Its IUPAC name is ethyl N-cyclohexyl-N-octanoylcarbamodithioate.

Molecular Properties

Compound Nameethyl N-cyclohexyl-N-octanoylcarbamodithioate
PubChem CID44550749
Molecular FormulaC17H31NOS2
Molecular Weight329.58 g/mol
Exact Mass329.18
IUPAC Nameethyl N-cyclohexyl-N-octanoylcarbamodithioate
SMILESCCCCCCCC(=O)N(C(=S)SCC)C1CCCCC1
InChIInChI=1S/C17H31NOS2/c1-3-5-6-7-11-14-16(19)18(17(20)21-4-2)15-12-9-8-10-13-15/h15H,3-14H2,1-2H3
InChIKeyNBOUJCGYKMCMDS-UHFFFAOYSA-N
XLogP5.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.58
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Thiazolidinethione, 3-(1-oxohexadecyl)-
CID 10021262
2-Thiazolidinethione, 3-(1-oxooctyl)-
CID 10868564
ethyl N-butyl-N-hexanoylcarbamodithioate
CID 44550744
ethyl N-butyl-N-undecanoylcarbamodithioate
CID 138973261
2-Thiazolidinethione, 3-(1-oxooctadecyl)-
CID 9977400
2-Thiazolidinethione, 3-(1-oxododecyl)-
CID 11001114
3-Ethyl-5-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 12220066
1-(2-Sulfanylidene-1,3-thiazolidin-3-yl)decan-1-one
CID 12675045
1-(2-Sulfanylidene-1,3-thiazolidin-3-yl)icosan-1-one
CID 22150793
1-(2-Sulfanylidene-1,3-thiazolidin-3-yl)heptan-1-one
CID 22906555
2-Thiazolidinethione, 3-(1-oxotetradecyl)-
CID 10065180
1-(2-Sulfanylidene-1,3-thiazolidin-3-YL)nonan-1-one
CID 12666425

Frequently Asked Questions

What is the IUPAC name of ethyl N-cyclohexyl-N-octanoylcarbamodithioate?
The IUPAC name of ethyl N-cyclohexyl-N-octanoylcarbamodithioate (CID 44550749) is ethyl N-cyclohexyl-N-octanoylcarbamodithioate.
What is the SMILES notation for ethyl N-cyclohexyl-N-octanoylcarbamodithioate?
The canonical SMILES for ethyl N-cyclohexyl-N-octanoylcarbamodithioate is CCCCCCCC(=O)N(C(=S)SCC)C1CCCCC1.
What is the InChIKey of ethyl N-cyclohexyl-N-octanoylcarbamodithioate?
The InChIKey is NBOUJCGYKMCMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NOS2/c1-3-5-6-7-11-14-16(19)18(17(20)21-4-2)15-12-9-8-10-13-15/h15H,3-14H2,1-2H3.
What are the key properties of ethyl N-cyclohexyl-N-octanoylcarbamodithioate?
ethyl N-cyclohexyl-N-octanoylcarbamodithioate has a molecular weight of 329.58 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-cyclohexyl-N-octanoylcarbamodithioate is sourced from PubChem (CID 44550749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).