propyl carbamodithioate

C4H9NS2 — CID 12829219

IUPACpropyl carbamodithioate
SMILESCCCSC(N)=S
InChIInChI=1S/C4H9NS2/c1-2-3-7-4(5)6/h2-3H2,1H3,(H2,5,6)
InChIKeyICNCMCHAPLUNBG-UHFFFAOYSA-N
MW135.26 g/mol
LogP1.37
Rot. Bonds2

About propyl carbamodithioate

propyl carbamodithioate (PubChem CID 12829219) has the molecular formula C4H9NS2 and a molecular weight of 135.26 g/mol. Its IUPAC name is propyl carbamodithioate.

Molecular Properties

Compound Namepropyl carbamodithioate
PubChem CID12829219
Molecular FormulaC4H9NS2
Molecular Weight135.26 g/mol
Exact Mass135.02
IUPAC Namepropyl carbamodithioate
SMILESCCCSC(N)=S
InChIInChI=1S/C4H9NS2/c1-2-3-7-4(5)6/h2-3H2,1H3,(H2,5,6)
InChIKeyICNCMCHAPLUNBG-UHFFFAOYSA-N
XLogP1.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.26
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl carbamodithioate?
The IUPAC name of propyl carbamodithioate (CID 12829219) is propyl carbamodithioate.
What is the SMILES notation for propyl carbamodithioate?
The canonical SMILES for propyl carbamodithioate is CCCSC(N)=S.
What is the InChIKey of propyl carbamodithioate?
The InChIKey is ICNCMCHAPLUNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NS2/c1-2-3-7-4(5)6/h2-3H2,1H3,(H2,5,6).
What are the key properties of propyl carbamodithioate?
propyl carbamodithioate has a molecular weight of 135.26 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl carbamodithioate is sourced from PubChem (CID 12829219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).