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

C9H23N3S — CID 134313989

IUPAC(2S)-3-(methylamino)-2-[[2-methyl-2-(methylamino)propyl]amino]propane-1-thiol
SMILESCNC[C@@H](CS)NCC(C)(C)NC
InChIInChI=1S/C9H23N3S/c1-9(2,11-4)7-12-8(6-13)5-10-3/h8,10-13H,5-7H2,1-4H3/t8-/m0/s1
InChIKeySSSZHVTWVCKICE-QMMMGPOBSA-N
MW205.37 g/mol
LogP0.09
Rot. Bonds7

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

(2S)-3-(methylamino)-2-[[2-methyl-2-(methylamino)propyl]amino]propane-1-thiol (PubChem CID 134313989) has the molecular formula C9H23N3S and a molecular weight of 205.37 g/mol. Its IUPAC name is (2S)-3-(methylamino)-2-[[2-methyl-2-(methylamino)propyl]amino]propane-1-thiol.

Molecular Properties

Compound Name(2S)-3-(methylamino)-2-[[2-methyl-2-(methylamino)propyl]amino]propane-1-thiol
PubChem CID134313989
Molecular FormulaC9H23N3S
Molecular Weight205.37 g/mol
Exact Mass205.16
IUPAC Name(2S)-3-(methylamino)-2-[[2-methyl-2-(methylamino)propyl]amino]propane-1-thiol
SMILESCNC[C@@H](CS)NCC(C)(C)NC
InChIInChI=1S/C9H23N3S/c1-9(2,11-4)7-12-8(6-13)5-10-3/h8,10-13H,5-7H2,1-4H3/t8-/m0/s1
InChIKeySSSZHVTWVCKICE-QMMMGPOBSA-N
XLogP0.09
TPSA36.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.37
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[[2-methyl-2-(methylamino)propyl]amino]propane-1-thiol?
The IUPAC name of (2S)-3-(methylamino)-2-[[2-methyl-2-(methylamino)propyl]amino]propane-1-thiol (CID 134313989) is (2S)-3-(methylamino)-2-[[2-methyl-2-(methylamino)propyl]amino]propane-1-thiol.
What is the SMILES notation for (2S)-3-(methylamino)-2-[[2-methyl-2-(methylamino)propyl]amino]propane-1-thiol?
The canonical SMILES for (2S)-3-(methylamino)-2-[[2-methyl-2-(methylamino)propyl]amino]propane-1-thiol is CNC[C@@H](CS)NCC(C)(C)NC.
What is the InChIKey of (2S)-3-(methylamino)-2-[[2-methyl-2-(methylamino)propyl]amino]propane-1-thiol?
The InChIKey is SSSZHVTWVCKICE-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H23N3S/c1-9(2,11-4)7-12-8(6-13)5-10-3/h8,10-13H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of (2S)-3-(methylamino)-2-[[2-methyl-2-(methylamino)propyl]amino]propane-1-thiol?
(2S)-3-(methylamino)-2-[[2-methyl-2-(methylamino)propyl]amino]propane-1-thiol has a molecular weight of 205.37 g/mol, XLogP of 0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(methylamino)-2-[[2-methyl-2-(methylamino)propyl]amino]propane-1-thiol is sourced from PubChem (CID 134313989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).