ethyl N-butylcarbamodithioate

C7H15NS2 — CID 3034385

IUPACethyl N-butylcarbamodithioate
SMILESCCCCNC(=S)SCC
InChIInChI=1S/C7H15NS2/c1-3-5-6-8-7(9)10-4-2/h3-6H2,1-2H3,(H,8,9)
InChIKeyWGMRJSBTYSJRKK-UHFFFAOYSA-N
MW177.34 g/mol
LogP2.41
Rot. Bonds4

About ethyl N-butylcarbamodithioate

ethyl N-butylcarbamodithioate (PubChem CID 3034385) has the molecular formula C7H15NS2 and a molecular weight of 177.34 g/mol. Its IUPAC name is ethyl N-butylcarbamodithioate.

Molecular Properties

Compound Nameethyl N-butylcarbamodithioate
PubChem CID3034385
Molecular FormulaC7H15NS2
Molecular Weight177.34 g/mol
Exact Mass177.06
IUPAC Nameethyl N-butylcarbamodithioate
SMILESCCCCNC(=S)SCC
InChIInChI=1S/C7H15NS2/c1-3-5-6-8-7(9)10-4-2/h3-6H2,1-2H3,(H,8,9)
InChIKeyWGMRJSBTYSJRKK-UHFFFAOYSA-N
XLogP2.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-butylcarbamodithioate?
The IUPAC name of ethyl N-butylcarbamodithioate (CID 3034385) is ethyl N-butylcarbamodithioate.
What is the SMILES notation for ethyl N-butylcarbamodithioate?
The canonical SMILES for ethyl N-butylcarbamodithioate is CCCCNC(=S)SCC.
What is the InChIKey of ethyl N-butylcarbamodithioate?
The InChIKey is WGMRJSBTYSJRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS2/c1-3-5-6-8-7(9)10-4-2/h3-6H2,1-2H3,(H,8,9).
What are the key properties of ethyl N-butylcarbamodithioate?
ethyl N-butylcarbamodithioate has a molecular weight of 177.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-butylcarbamodithioate is sourced from PubChem (CID 3034385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).