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

C10H27N5S2 — CID 142296417

IUPAC(2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(ethylamino)propane-1-thiol
SMILESCCNC[C@@](N)(CS)NC[C@](N)(CS)NCC
InChIInChI=1S/C10H27N5S2/c1-3-13-5-9(11,7-16)15-6-10(12,8-17)14-4-2/h13-17H,3-8,11-12H2,1-2H3/t9-,10+/m0/s1
InChIKeyNIIBVHWREAPXJF-VHSXEESVSA-N
MW281.49 g/mol
LogP-1.04
Rot. Bonds10

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

(2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(ethylamino)propane-1-thiol (PubChem CID 142296417) has the molecular formula C10H27N5S2 and a molecular weight of 281.49 g/mol. Its IUPAC name is (2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(ethylamino)propane-1-thiol.

Molecular Properties

Compound Name(2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(ethylamino)propane-1-thiol
PubChem CID142296417
Molecular FormulaC10H27N5S2
Molecular Weight281.49 g/mol
Exact Mass281.17
IUPAC Name(2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(ethylamino)propane-1-thiol
SMILESCCNC[C@@](N)(CS)NC[C@](N)(CS)NCC
InChIInChI=1S/C10H27N5S2/c1-3-13-5-9(11,7-16)15-6-10(12,8-17)14-4-2/h13-17H,3-8,11-12H2,1-2H3/t9-,10+/m0/s1
InChIKeyNIIBVHWREAPXJF-VHSXEESVSA-N
XLogP-1.04
TPSA88.13 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.49
LogP ≤ 5-1.04
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-(ethylamino)propane-1-thiol with MolForge

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Related Compounds

2-[2-[1-(Sulfanylmethyl)propylamino]ethylamino]butane-1-thiol
CID 16727462
(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
CID 134314025
(2S)-3-(ethylamino)-2-[[(2S)-2-[[(2S)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol
CID 134314026
(2S)-2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol
CID 134314039
(2R)-3-amino-2-[[2-[[(2S)-2-amino-2-fluoropropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol
CID 134314112
3-(ethylamino)-2-[[(2S)-2-[[(2S)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol
CID 139292306
2-fluoro-2-[[(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
CID 139292392
2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol
CID 139292393
(2R)-3-(ethylamino)-2-[[2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol
CID 139292398
(2R)-2-fluoro-2-[[2-fluoro-2-[[(2R)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
CID 139292404
(2R)-2-[[2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol
CID 139292417
(2R)-3-(ethylamino)-2-[[(2R)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol
CID 139292419

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(ethylamino)propane-1-thiol?
The IUPAC name of (2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(ethylamino)propane-1-thiol (CID 142296417) is (2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(ethylamino)propane-1-thiol.
What is the SMILES notation for (2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(ethylamino)propane-1-thiol?
The canonical SMILES for (2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(ethylamino)propane-1-thiol is CCNC[C@@](N)(CS)NC[C@](N)(CS)NCC.
What is the InChIKey of (2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(ethylamino)propane-1-thiol?
The InChIKey is NIIBVHWREAPXJF-VHSXEESVSA-N. The full InChI is InChI=1S/C10H27N5S2/c1-3-13-5-9(11,7-16)15-6-10(12,8-17)14-4-2/h13-17H,3-8,11-12H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of (2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(ethylamino)propane-1-thiol?
(2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(ethylamino)propane-1-thiol has a molecular weight of 281.49 g/mol, XLogP of -1.04, 10 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-(ethylamino)propane-1-thiol is sourced from PubChem (CID 142296417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).