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

C8H23N5S2 — CID 139292702

About (2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol

(2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol (PubChem CID 139292702) has the molecular formula C8H23N5S2 and a molecular weight of 253.44 g/mol. Its IUPAC name is (2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol.

Molecular Properties

• Compound Name: (2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
• PubChem CID: 139292702
• Molecular Formula: C8H23N5S2
• Molecular Weight: 253.44 g/mol
• Exact Mass: 253.14
• IUPAC Name: (2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
• SMILES: CNC[C@@](N)(CS)NC[C@](N)(CS)NC
• InChI: InChI=1S/C8H23N5S2/c1-11-3-8(10,6-15)13-4-7(9,5-14)12-2/h11-15H,3-6,9-10H2,1-2H3/t7-,8+/m1/s1
• InChIKey: DJDFFMKBVOXONT-SFYZADRCSA-N
• XLogP: -1.82
• TPSA: 88.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	253.44
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?

The IUPAC name of (2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol (CID 139292702) is (2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol.

What is the SMILES notation for (2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?

The canonical SMILES for (2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol is CNC[C@@](N)(CS)NC[C@](N)(CS)NC.

What is the InChIKey of (2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?

The InChIKey is DJDFFMKBVOXONT-SFYZADRCSA-N. The full InChI is InChI=1S/C8H23N5S2/c1-11-3-8(10,6-15)13-4-7(9,5-14)12-2/h11-15H,3-6,9-10H2,1-2H3/t7-,8+/m1/s1.

What are the key properties of (2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?

(2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol has a molecular weight of 253.44 g/mol, XLogP of -1.82, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol is sourced from PubChem (CID 139292702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).