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

C4H12N2S — CID 11535553

IUPAC3-amino-2-(aminomethyl)propane-1-thiol
SMILESNCC(CN)CS
InChIInChI=1S/C4H12N2S/c5-1-4(2-6)3-7/h4,7H,1-3,5-6H2
InChIKeyNPKXAASNLWNYGR-UHFFFAOYSA-N
MW120.22 g/mol
LogP-0.55
Rot. Bonds3

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

3-amino-2-(aminomethyl)propane-1-thiol (PubChem CID 11535553) has the molecular formula C4H12N2S and a molecular weight of 120.22 g/mol. Its IUPAC name is 3-amino-2-(aminomethyl)propane-1-thiol.

Molecular Properties

Compound Name3-amino-2-(aminomethyl)propane-1-thiol
PubChem CID11535553
Molecular FormulaC4H12N2S
Molecular Weight120.22 g/mol
Exact Mass120.07
IUPAC Name3-amino-2-(aminomethyl)propane-1-thiol
SMILESNCC(CN)CS
InChIInChI=1S/C4H12N2S/c5-1-4(2-6)3-7/h4,7H,1-3,5-6H2
InChIKeyNPKXAASNLWNYGR-UHFFFAOYSA-N
XLogP-0.55
TPSA52.04 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 ≤ 5-0.55
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-amino-2-(aminomethyl)propane-1-thiol?
The IUPAC name of 3-amino-2-(aminomethyl)propane-1-thiol (CID 11535553) is 3-amino-2-(aminomethyl)propane-1-thiol.
What is the SMILES notation for 3-amino-2-(aminomethyl)propane-1-thiol?
The canonical SMILES for 3-amino-2-(aminomethyl)propane-1-thiol is NCC(CN)CS.
What is the InChIKey of 3-amino-2-(aminomethyl)propane-1-thiol?
The InChIKey is NPKXAASNLWNYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2S/c5-1-4(2-6)3-7/h4,7H,1-3,5-6H2.
What are the key properties of 3-amino-2-(aminomethyl)propane-1-thiol?
3-amino-2-(aminomethyl)propane-1-thiol has a molecular weight of 120.22 g/mol, XLogP of -0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(aminomethyl)propane-1-thiol is sourced from PubChem (CID 11535553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).