1-(methylamino)propane-1,3-dithiol

C4H11NS2 — CID 18616011

IUPAC1-(methylamino)propane-1,3-dithiol
SMILESCNC(S)CCS
InChIInChI=1S/C4H11NS2/c1-5-4(7)2-3-6/h4-7H,2-3H2,1H3
InChIKeyRTSAAMOUUFBQIN-UHFFFAOYSA-N
MW137.27 g/mol
LogP0.78
Rot. Bonds3

About 1-(methylamino)propane-1,3-dithiol

1-(methylamino)propane-1,3-dithiol (PubChem CID 18616011) has the molecular formula C4H11NS2 and a molecular weight of 137.27 g/mol. Its IUPAC name is 1-(methylamino)propane-1,3-dithiol.

Molecular Properties

Compound Name1-(methylamino)propane-1,3-dithiol
PubChem CID18616011
Molecular FormulaC4H11NS2
Molecular Weight137.27 g/mol
Exact Mass137.03
IUPAC Name1-(methylamino)propane-1,3-dithiol
SMILESCNC(S)CCS
InChIInChI=1S/C4H11NS2/c1-5-4(7)2-3-6/h4-7H,2-3H2,1H3
InChIKeyRTSAAMOUUFBQIN-UHFFFAOYSA-N
XLogP0.78
TPSA12.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.27
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)propane-1,3-dithiol?
The IUPAC name of 1-(methylamino)propane-1,3-dithiol (CID 18616011) is 1-(methylamino)propane-1,3-dithiol.
What is the SMILES notation for 1-(methylamino)propane-1,3-dithiol?
The canonical SMILES for 1-(methylamino)propane-1,3-dithiol is CNC(S)CCS.
What is the InChIKey of 1-(methylamino)propane-1,3-dithiol?
The InChIKey is RTSAAMOUUFBQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NS2/c1-5-4(7)2-3-6/h4-7H,2-3H2,1H3.
What are the key properties of 1-(methylamino)propane-1,3-dithiol?
1-(methylamino)propane-1,3-dithiol has a molecular weight of 137.27 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)propane-1,3-dithiol is sourced from PubChem (CID 18616011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).