(2S)-3-(methylamino)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propane-1-thiol;hydrochloride

C11H29ClN4S3 — CID 138708241

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'}

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).