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

C9H25N5S2 — CID 139292703

IUPAC(2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
SMILESCCN[C@@](N)(CS)CN[C@](N)(CS)CNC
InChIInChI=1S/C9H25N5S2/c1-3-13-9(11,7-16)5-14-8(10,6-15)4-12-2/h12-16H,3-7,10-11H2,1-2H3/t8-,9+/m0/s1
InChIKeyKRVMEIDKPSVROZ-DTWKUNHWSA-N
MW267.47 g/mol
LogP-1.43
Rot. Bonds9

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

(2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol (PubChem CID 139292703) has the molecular formula C9H25N5S2 and a molecular weight of 267.47 g/mol. Its IUPAC name is (2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol.

Molecular Properties

Compound Name(2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
PubChem CID139292703
Molecular FormulaC9H25N5S2
Molecular Weight267.47 g/mol
Exact Mass267.16
IUPAC Name(2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
SMILESCCN[C@@](N)(CS)CN[C@](N)(CS)CNC
InChIInChI=1S/C9H25N5S2/c1-3-13-9(11,7-16)5-14-8(10,6-15)4-12-2/h12-16H,3-7,10-11H2,1-2H3/t8-,9+/m0/s1
InChIKeyKRVMEIDKPSVROZ-DTWKUNHWSA-N
XLogP-1.43
TPSA88.13 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.47
LogP ≤ 5-1.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol 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)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
The IUPAC name of (2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol (CID 139292703) is (2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol.
What is the SMILES notation for (2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
The canonical SMILES for (2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol is CCN[C@@](N)(CS)CN[C@](N)(CS)CNC.
What is the InChIKey of (2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
The InChIKey is KRVMEIDKPSVROZ-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H25N5S2/c1-3-13-9(11,7-16)5-14-8(10,6-15)4-12-2/h12-16H,3-7,10-11H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of (2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
(2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol has a molecular weight of 267.47 g/mol, XLogP of -1.43, 9 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-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol is sourced from PubChem (CID 139292703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).