propan-2-yl carbamodithioate

C4H9NS2 — CID 22496638

IUPACpropan-2-yl carbamodithioate
SMILESCC(C)SC(N)=S
InChIInChI=1S/C4H9NS2/c1-3(2)7-4(5)6/h3H,1-2H3,(H2,5,6)
InChIKeyVVFTZRWKAKOSBY-UHFFFAOYSA-N
MW135.26 g/mol
LogP1.37
Rot. Bonds1

About propan-2-yl carbamodithioate

propan-2-yl carbamodithioate (PubChem CID 22496638) has the molecular formula C4H9NS2 and a molecular weight of 135.26 g/mol. Its IUPAC name is propan-2-yl carbamodithioate.

Molecular Properties

Compound Namepropan-2-yl carbamodithioate
PubChem CID22496638
Molecular FormulaC4H9NS2
Molecular Weight135.26 g/mol
Exact Mass135.02
IUPAC Namepropan-2-yl carbamodithioate
SMILESCC(C)SC(N)=S
InChIInChI=1S/C4H9NS2/c1-3(2)7-4(5)6/h3H,1-2H3,(H2,5,6)
InChIKeyVVFTZRWKAKOSBY-UHFFFAOYSA-N
XLogP1.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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 propan-2-yl carbamodithioate?
The IUPAC name of propan-2-yl carbamodithioate (CID 22496638) is propan-2-yl carbamodithioate.
What is the SMILES notation for propan-2-yl carbamodithioate?
The canonical SMILES for propan-2-yl carbamodithioate is CC(C)SC(N)=S.
What is the InChIKey of propan-2-yl carbamodithioate?
The InChIKey is VVFTZRWKAKOSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NS2/c1-3(2)7-4(5)6/h3H,1-2H3,(H2,5,6).
What are the key properties of propan-2-yl carbamodithioate?
propan-2-yl carbamodithioate has a molecular weight of 135.26 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl carbamodithioate is sourced from PubChem (CID 22496638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).