butyl N-ethylcarbamodithioate

C7H15NS2 — CID 19991895

IUPACbutyl N-ethylcarbamodithioate
SMILESCCCCSC(=S)NCC
InChIInChI=1S/C7H15NS2/c1-3-5-6-10-7(9)8-4-2/h3-6H2,1-2H3,(H,8,9)
InChIKeyYSMHAOJOUCBJNV-UHFFFAOYSA-N
MW177.34 g/mol
LogP2.41
Rot. Bonds4

About butyl N-ethylcarbamodithioate

butyl N-ethylcarbamodithioate (PubChem CID 19991895) has the molecular formula C7H15NS2 and a molecular weight of 177.34 g/mol. Its IUPAC name is butyl N-ethylcarbamodithioate.

Molecular Properties

Compound Namebutyl N-ethylcarbamodithioate
PubChem CID19991895
Molecular FormulaC7H15NS2
Molecular Weight177.34 g/mol
Exact Mass177.06
IUPAC Namebutyl N-ethylcarbamodithioate
SMILESCCCCSC(=S)NCC
InChIInChI=1S/C7H15NS2/c1-3-5-6-10-7(9)8-4-2/h3-6H2,1-2H3,(H,8,9)
InChIKeyYSMHAOJOUCBJNV-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 butyl N-ethylcarbamodithioate?
The IUPAC name of butyl N-ethylcarbamodithioate (CID 19991895) is butyl N-ethylcarbamodithioate.
What is the SMILES notation for butyl N-ethylcarbamodithioate?
The canonical SMILES for butyl N-ethylcarbamodithioate is CCCCSC(=S)NCC.
What is the InChIKey of butyl N-ethylcarbamodithioate?
The InChIKey is YSMHAOJOUCBJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS2/c1-3-5-6-10-7(9)8-4-2/h3-6H2,1-2H3,(H,8,9).
What are the key properties of butyl N-ethylcarbamodithioate?
butyl N-ethylcarbamodithioate 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 butyl N-ethylcarbamodithioate is sourced from PubChem (CID 19991895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).