dimethyl propanediimidothioate

C5H10N2S2 — CID 13327497

IUPACdimethyl propanediimidothioate
SMILES[H]/N=C(/C/C(=N/[H])SC)SC
InChIInChI=1S/C5H10N2S2/c1-8-4(6)3-5(7)9-2/h6-7H,3H2,1-2H3/b6-4-,7-5-
InChIKeyVTPUMCAIFBEVSC-PEPZGXQESA-N
MW162.28 g/mol
LogP2.06
Rot. Bonds2

About dimethyl propanediimidothioate

dimethyl propanediimidothioate (PubChem CID 13327497) has the molecular formula C5H10N2S2 and a molecular weight of 162.28 g/mol. Its IUPAC name is dimethyl propanediimidothioate.

Molecular Properties

Compound Namedimethyl propanediimidothioate
PubChem CID13327497
Molecular FormulaC5H10N2S2
Molecular Weight162.28 g/mol
Exact Mass162.03
IUPAC Namedimethyl propanediimidothioate
SMILES[H]/N=C(/C/C(=N/[H])SC)SC
InChIInChI=1S/C5H10N2S2/c1-8-4(6)3-5(7)9-2/h6-7H,3H2,1-2H3/b6-4-,7-5-
InChIKeyVTPUMCAIFBEVSC-PEPZGXQESA-N
XLogP2.06
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl propanediimidothioate?
The IUPAC name of dimethyl propanediimidothioate (CID 13327497) is dimethyl propanediimidothioate.
What is the SMILES notation for dimethyl propanediimidothioate?
The canonical SMILES for dimethyl propanediimidothioate is [H]/N=C(/C/C(=N/[H])SC)SC.
What is the InChIKey of dimethyl propanediimidothioate?
The InChIKey is VTPUMCAIFBEVSC-PEPZGXQESA-N. The full InChI is InChI=1S/C5H10N2S2/c1-8-4(6)3-5(7)9-2/h6-7H,3H2,1-2H3/b6-4-,7-5-.
What are the key properties of dimethyl propanediimidothioate?
dimethyl propanediimidothioate has a molecular weight of 162.28 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl propanediimidothioate is sourced from PubChem (CID 13327497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).