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

C6H17N3S2 — CID 134314019

IUPAC(2S)-3-amino-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]propane-1-thiol
SMILESNC[C@@H](CS)NC[C@H](N)CS
InChIInChI=1S/C6H17N3S2/c7-1-6(4-11)9-2-5(8)3-10/h5-6,9-11H,1-4,7-8H2/t5-,6-/m0/s1
InChIKeyWZYBHVAEWCQAQT-WDSKDSINSA-N
MW195.36 g/mol
LogP-0.91
Rot. Bonds6

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

(2S)-3-amino-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]propane-1-thiol (PubChem CID 134314019) has the molecular formula C6H17N3S2 and a molecular weight of 195.36 g/mol. Its IUPAC name is (2S)-3-amino-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]propane-1-thiol.

Molecular Properties

Compound Name(2S)-3-amino-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]propane-1-thiol
PubChem CID134314019
Molecular FormulaC6H17N3S2
Molecular Weight195.36 g/mol
Exact Mass195.09
IUPAC Name(2S)-3-amino-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]propane-1-thiol
SMILESNC[C@@H](CS)NC[C@H](N)CS
InChIInChI=1S/C6H17N3S2/c7-1-6(4-11)9-2-5(8)3-10/h5-6,9-11H,1-4,7-8H2/t5-,6-/m0/s1
InChIKeyWZYBHVAEWCQAQT-WDSKDSINSA-N
XLogP-0.91
TPSA64.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.36
LogP ≤ 5-0.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[1-(methylsulfanylmethyl)propyl]ethane-1,2-diamine
CID 16727461
2-[2-[1-(Sulfanylmethyl)propylamino]ethylamino]butane-1-thiol
CID 16727462
3-(2-Aminoethylamino)propane-1-thiol
CID 20551152
(2S)-2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
CID 134313980
3-Amino-2-[(2-amino-2-fluoro-3-sulfanylpropyl)amino]-2-fluoropropane-1-thiol
CID 134313982
2-[[(2S)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol
CID 134313983
(2S)-3-amino-2-[(2-amino-2-fluoro-3-sulfanylpropyl)amino]-2-fluoropropane-1-thiol
CID 134314004
(2R)-2-fluoro-2-(methylamino)-3-[[(2S)-1-(methylamino)-3-sulfanylpropan-2-yl]amino]propane-1-thiol
CID 134314007
(2S)-3-(ethylamino)-2-[[2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol
CID 134314012
(2S)-2-[[2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol
CID 134314013
(2S)-3-amino-2-[[(2S)-2-amino-2-fluoropropyl]amino]propane-1-thiol
CID 134314016
(2S)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-3-(methylamino)propane-1-thiol
CID 134314020

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]propane-1-thiol?
The IUPAC name of (2S)-3-amino-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]propane-1-thiol (CID 134314019) is (2S)-3-amino-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]propane-1-thiol.
What is the SMILES notation for (2S)-3-amino-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]propane-1-thiol?
The canonical SMILES for (2S)-3-amino-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]propane-1-thiol is NC[C@@H](CS)NC[C@H](N)CS.
What is the InChIKey of (2S)-3-amino-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]propane-1-thiol?
The InChIKey is WZYBHVAEWCQAQT-WDSKDSINSA-N. The full InChI is InChI=1S/C6H17N3S2/c7-1-6(4-11)9-2-5(8)3-10/h5-6,9-11H,1-4,7-8H2/t5-,6-/m0/s1.
What are the key properties of (2S)-3-amino-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]propane-1-thiol?
(2S)-3-amino-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]propane-1-thiol has a molecular weight of 195.36 g/mol, XLogP of -0.91, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[[(2S)-2-amino-3-sulfanylpropyl]amino]propane-1-thiol is sourced from PubChem (CID 134314019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).