1-amino-3-(methylamino)propane-2-thiol

C4H12N2S — CID 21030681

IUPAC1-amino-3-(methylamino)propane-2-thiol
SMILESCNCC(S)CN
InChIInChI=1S/C4H12N2S/c1-6-3-4(7)2-5/h4,6-7H,2-3,5H2,1H3
InChIKeyOJMYSFOPAFQVED-UHFFFAOYSA-N
MW120.22 g/mol
LogP-0.54
Rot. Bonds3

About 1-amino-3-(methylamino)propane-2-thiol

1-amino-3-(methylamino)propane-2-thiol (PubChem CID 21030681) has the molecular formula C4H12N2S and a molecular weight of 120.22 g/mol. Its IUPAC name is 1-amino-3-(methylamino)propane-2-thiol.

Molecular Properties

Compound Name1-amino-3-(methylamino)propane-2-thiol
PubChem CID21030681
Molecular FormulaC4H12N2S
Molecular Weight120.22 g/mol
Exact Mass120.07
IUPAC Name1-amino-3-(methylamino)propane-2-thiol
SMILESCNCC(S)CN
InChIInChI=1S/C4H12N2S/c1-6-3-4(7)2-5/h4,6-7H,2-3,5H2,1H3
InChIKeyOJMYSFOPAFQVED-UHFFFAOYSA-N
XLogP-0.54
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.22
LogP ≤ 5-0.54
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 1-amino-3-(methylamino)propane-2-thiol?
The IUPAC name of 1-amino-3-(methylamino)propane-2-thiol (CID 21030681) is 1-amino-3-(methylamino)propane-2-thiol.
What is the SMILES notation for 1-amino-3-(methylamino)propane-2-thiol?
The canonical SMILES for 1-amino-3-(methylamino)propane-2-thiol is CNCC(S)CN.
What is the InChIKey of 1-amino-3-(methylamino)propane-2-thiol?
The InChIKey is OJMYSFOPAFQVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2S/c1-6-3-4(7)2-5/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 1-amino-3-(methylamino)propane-2-thiol?
1-amino-3-(methylamino)propane-2-thiol has a molecular weight of 120.22 g/mol, XLogP of -0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(methylamino)propane-2-thiol is sourced from PubChem (CID 21030681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).