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

C8H21N3S2 — CID 134314077

IUPAC(2S)-3-(methylamino)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol
SMILESCNC[C@@H](CS)NC[C@@H](CS)NC
InChIInChI=1S/C8H21N3S2/c1-9-3-8(6-13)11-4-7(5-12)10-2/h7-13H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyTZNSVLXEGJHVNW-YUMQZZPRSA-N
MW223.41 g/mol
LogP-0.39
Rot. Bonds8

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

(2S)-3-(methylamino)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol (PubChem CID 134314077) has the molecular formula C8H21N3S2 and a molecular weight of 223.41 g/mol. Its IUPAC name is (2S)-3-(methylamino)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol.

Molecular Properties

Compound Name(2S)-3-(methylamino)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol
PubChem CID134314077
Molecular FormulaC8H21N3S2
Molecular Weight223.41 g/mol
Exact Mass223.12
IUPAC Name(2S)-3-(methylamino)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol
SMILESCNC[C@@H](CS)NC[C@@H](CS)NC
InChIInChI=1S/C8H21N3S2/c1-9-3-8(6-13)11-4-7(5-12)10-2/h7-13H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyTZNSVLXEGJHVNW-YUMQZZPRSA-N
XLogP-0.39
TPSA36.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.41
LogP ≤ 5-0.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(methylamino)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol?
The IUPAC name of (2S)-3-(methylamino)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol (CID 134314077) is (2S)-3-(methylamino)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol.
What is the SMILES notation for (2S)-3-(methylamino)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol?
The canonical SMILES for (2S)-3-(methylamino)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol is CNC[C@@H](CS)NC[C@@H](CS)NC.
What is the InChIKey of (2S)-3-(methylamino)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol?
The InChIKey is TZNSVLXEGJHVNW-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H21N3S2/c1-9-3-8(6-13)11-4-7(5-12)10-2/h7-13H,3-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (2S)-3-(methylamino)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol?
(2S)-3-(methylamino)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol has a molecular weight of 223.41 g/mol, XLogP of -0.39, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(methylamino)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol is sourced from PubChem (CID 134314077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).