3-(methylamino)-2-(methylaminomethyl)propane-1-thiol;dihydrochloride

C6H18Cl2N2S — CID 56949687

IUPAC3-(methylamino)-2-(methylaminomethyl)propane-1-thiol;dihydrochloride
SMILESCNCC(CS)CNC.Cl.Cl
InChIInChI=1S/C6H16N2S.2ClH/c1-7-3-6(5-9)4-8-2;;/h6-9H,3-5H2,1-2H3;2*1H
InChIKeyHFUQXAVBQHPQJA-UHFFFAOYSA-N
MW221.20 g/mol
LogP0.81
Rot. Bonds5

About 3-(methylamino)-2-(methylaminomethyl)propane-1-thiol;dihydrochloride

3-(methylamino)-2-(methylaminomethyl)propane-1-thiol;dihydrochloride (PubChem CID 56949687) has the molecular formula C6H18Cl2N2S and a molecular weight of 221.20 g/mol. Its IUPAC name is 3-(methylamino)-2-(methylaminomethyl)propane-1-thiol;dihydrochloride.

Molecular Properties

Compound Name3-(methylamino)-2-(methylaminomethyl)propane-1-thiol;dihydrochloride
PubChem CID56949687
Molecular FormulaC6H18Cl2N2S
Molecular Weight221.20 g/mol
Exact Mass220.06
IUPAC Name3-(methylamino)-2-(methylaminomethyl)propane-1-thiol;dihydrochloride
SMILESCNCC(CS)CNC.Cl.Cl
InChIInChI=1S/C6H16N2S.2ClH/c1-7-3-6(5-9)4-8-2;;/h6-9H,3-5H2,1-2H3;2*1H
InChIKeyHFUQXAVBQHPQJA-UHFFFAOYSA-N
XLogP0.81
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-2-(methylaminomethyl)propane-1-thiol;dihydrochloride?
The IUPAC name of 3-(methylamino)-2-(methylaminomethyl)propane-1-thiol;dihydrochloride (CID 56949687) is 3-(methylamino)-2-(methylaminomethyl)propane-1-thiol;dihydrochloride.
What is the SMILES notation for 3-(methylamino)-2-(methylaminomethyl)propane-1-thiol;dihydrochloride?
The canonical SMILES for 3-(methylamino)-2-(methylaminomethyl)propane-1-thiol;dihydrochloride is CNCC(CS)CNC.Cl.Cl.
What is the InChIKey of 3-(methylamino)-2-(methylaminomethyl)propane-1-thiol;dihydrochloride?
The InChIKey is HFUQXAVBQHPQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2S.2ClH/c1-7-3-6(5-9)4-8-2;;/h6-9H,3-5H2,1-2H3;2*1H.
What are the key properties of 3-(methylamino)-2-(methylaminomethyl)propane-1-thiol;dihydrochloride?
3-(methylamino)-2-(methylaminomethyl)propane-1-thiol;dihydrochloride has a molecular weight of 221.20 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-2-(methylaminomethyl)propane-1-thiol;dihydrochloride is sourced from PubChem (CID 56949687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).