ethyl N-butyl-N-undecanoylcarbamodithioate

C18H35NOS2 — CID 138973261

IUPACethyl N-butyl-N-undecanoylcarbamodithioate
SMILESCCCCCCCCCCC(=O)N(CCCC)C(=S)SCC
InChIInChI=1S/C18H35NOS2/c1-4-7-9-10-11-12-13-14-15-17(20)19(16-8-5-2)18(21)22-6-3/h4-16H2,1-3H3
InChIKeyXTMVVVZACLBOQX-UHFFFAOYSA-N
MW345.62 g/mol
LogP6.18
Rot. Bonds13

About ethyl N-butyl-N-undecanoylcarbamodithioate

ethyl N-butyl-N-undecanoylcarbamodithioate (PubChem CID 138973261) has the molecular formula C18H35NOS2 and a molecular weight of 345.62 g/mol. Its IUPAC name is ethyl N-butyl-N-undecanoylcarbamodithioate.

Molecular Properties

Compound Nameethyl N-butyl-N-undecanoylcarbamodithioate
PubChem CID138973261
Molecular FormulaC18H35NOS2
Molecular Weight345.62 g/mol
Exact Mass345.22
IUPAC Nameethyl N-butyl-N-undecanoylcarbamodithioate
SMILESCCCCCCCCCCC(=O)N(CCCC)C(=S)SCC
InChIInChI=1S/C18H35NOS2/c1-4-7-9-10-11-12-13-14-15-17(20)19(16-8-5-2)18(21)22-6-3/h4-16H2,1-3H3
InChIKeyXTMVVVZACLBOQX-UHFFFAOYSA-N
XLogP6.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.62
LogP ≤ 56.18
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'}

Analyze ethyl N-butyl-N-undecanoylcarbamodithioate 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 ethyl N-butyl-N-undecanoylcarbamodithioate?
The IUPAC name of ethyl N-butyl-N-undecanoylcarbamodithioate (CID 138973261) is ethyl N-butyl-N-undecanoylcarbamodithioate.
What is the SMILES notation for ethyl N-butyl-N-undecanoylcarbamodithioate?
The canonical SMILES for ethyl N-butyl-N-undecanoylcarbamodithioate is CCCCCCCCCCC(=O)N(CCCC)C(=S)SCC.
What is the InChIKey of ethyl N-butyl-N-undecanoylcarbamodithioate?
The InChIKey is XTMVVVZACLBOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NOS2/c1-4-7-9-10-11-12-13-14-15-17(20)19(16-8-5-2)18(21)22-6-3/h4-16H2,1-3H3.
What are the key properties of ethyl N-butyl-N-undecanoylcarbamodithioate?
ethyl N-butyl-N-undecanoylcarbamodithioate has a molecular weight of 345.62 g/mol, XLogP of 6.18, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-butyl-N-undecanoylcarbamodithioate is sourced from PubChem (CID 138973261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).