About (2S)-3-(methylamino)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propane-1-thiol;hydrochloride
(2S)-3-(methylamino)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propane-1-thiol;hydrochloride (PubChem CID 138708241) has the molecular formula C11H29ClN4S3
and a molecular weight of 349.04 g/mol. Its IUPAC name is (2S)-3-(methylamino)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propane-1-thiol;hydrochloride.
Molecular Properties
| Compound Name | (2S)-3-(methylamino)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propane-1-thiol;hydrochloride |
|---|
| PubChem CID | 138708241 |
|---|
| Molecular Formula | C11H29ClN4S3 |
|---|
| Molecular Weight | 349.04 g/mol |
|---|
| Exact Mass | 348.12 |
|---|
| IUPAC Name | (2S)-3-(methylamino)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propane-1-thiol;hydrochloride |
|---|
| SMILES | CNC[C@@H](CS)NC[C@@H](CS)NC[C@@H](CS)NC.Cl |
|---|
| InChI | InChI=1S/C11H28N4S3.ClH/c1-12-3-10(7-17)15-5-11(8-18)14-4-9(6-16)13-2;/h9-18H,3-8H2,1-2H3;1H/t9-,10-,11-;/m0./s1 |
|---|
| InChIKey | QUGLNFDXLNKUDP-AELSBENASA-N |
|---|
| XLogP | -0.08 |
|---|
| TPSA | 48.12 Ų |
|---|
| H-Bond Donors | 7 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 19 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 349.04 |
| LogP ≤ 5 | -0.08 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
|---|
Analyze (2S)-3-(methylamino)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propane-1-thiol;hydrochloride with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (2S)-3-(methylamino)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propane-1-thiol;hydrochloride?
The IUPAC name of (2S)-3-(methylamino)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propane-1-thiol;hydrochloride (CID 138708241) is (2S)-3-(methylamino)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propane-1-thiol;hydrochloride.
What is the SMILES notation for (2S)-3-(methylamino)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propane-1-thiol;hydrochloride?
The canonical SMILES for (2S)-3-(methylamino)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propane-1-thiol;hydrochloride is CNC[C@@H](CS)NC[C@@H](CS)NC[C@@H](CS)NC.Cl.
What is the InChIKey of (2S)-3-(methylamino)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propane-1-thiol;hydrochloride?
The InChIKey is QUGLNFDXLNKUDP-AELSBENASA-N. The full InChI is InChI=1S/C11H28N4S3.ClH/c1-12-3-10(7-17)15-5-11(8-18)14-4-9(6-16)13-2;/h9-18H,3-8H2,1-2H3;1H/t9-,10-,11-;/m0./s1.
What are the key properties of (2S)-3-(methylamino)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propane-1-thiol;hydrochloride?
(2S)-3-(methylamino)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propane-1-thiol;hydrochloride has a molecular weight of 349.04 g/mol, XLogP of -0.08, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(methylamino)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propane-1-thiol;hydrochloride is sourced from PubChem (CID 138708241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).