propyl N-ethylcarbamodithioate

C6H13NS2 — CID 3034736

IUPACpropyl N-ethylcarbamodithioate
SMILESCCCSC(=S)NCC
InChIInChI=1S/C6H13NS2/c1-3-5-9-6(8)7-4-2/h3-5H2,1-2H3,(H,7,8)
InChIKeyDHHZMMARLMPOOK-UHFFFAOYSA-N
MW163.31 g/mol
LogP2.02
Rot. Bonds3

About propyl N-ethylcarbamodithioate

propyl N-ethylcarbamodithioate (PubChem CID 3034736) has the molecular formula C6H13NS2 and a molecular weight of 163.31 g/mol. Its IUPAC name is propyl N-ethylcarbamodithioate.

Molecular Properties

Compound Namepropyl N-ethylcarbamodithioate
PubChem CID3034736
Molecular FormulaC6H13NS2
Molecular Weight163.31 g/mol
Exact Mass163.05
IUPAC Namepropyl N-ethylcarbamodithioate
SMILESCCCSC(=S)NCC
InChIInChI=1S/C6H13NS2/c1-3-5-9-6(8)7-4-2/h3-5H2,1-2H3,(H,7,8)
InChIKeyDHHZMMARLMPOOK-UHFFFAOYSA-N
XLogP2.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze propyl N-ethylcarbamodithioate 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 propyl N-ethylcarbamodithioate?
The IUPAC name of propyl N-ethylcarbamodithioate (CID 3034736) is propyl N-ethylcarbamodithioate.
What is the SMILES notation for propyl N-ethylcarbamodithioate?
The canonical SMILES for propyl N-ethylcarbamodithioate is CCCSC(=S)NCC.
What is the InChIKey of propyl N-ethylcarbamodithioate?
The InChIKey is DHHZMMARLMPOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS2/c1-3-5-9-6(8)7-4-2/h3-5H2,1-2H3,(H,7,8).
What are the key properties of propyl N-ethylcarbamodithioate?
propyl N-ethylcarbamodithioate has a molecular weight of 163.31 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-ethylcarbamodithioate is sourced from PubChem (CID 3034736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).