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

C8H21N3S — CID 134314000

IUPAC(2S)-2-(methylamino)-3-[[(2S)-1-(methylamino)propan-2-yl]amino]propane-1-thiol
SMILESCNC[C@H](C)NC[C@@H](CS)NC
InChIInChI=1S/C8H21N3S/c1-7(4-9-2)11-5-8(6-12)10-3/h7-12H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyWCILEGOTZZMINK-YUMQZZPRSA-N
MW191.34 g/mol
LogP-0.30
Rot. Bonds7

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

(2S)-2-(methylamino)-3-[[(2S)-1-(methylamino)propan-2-yl]amino]propane-1-thiol (PubChem CID 134314000) has the molecular formula C8H21N3S and a molecular weight of 191.34 g/mol. Its IUPAC name is (2S)-2-(methylamino)-3-[[(2S)-1-(methylamino)propan-2-yl]amino]propane-1-thiol.

Molecular Properties

Compound Name(2S)-2-(methylamino)-3-[[(2S)-1-(methylamino)propan-2-yl]amino]propane-1-thiol
PubChem CID134314000
Molecular FormulaC8H21N3S
Molecular Weight191.34 g/mol
Exact Mass191.15
IUPAC Name(2S)-2-(methylamino)-3-[[(2S)-1-(methylamino)propan-2-yl]amino]propane-1-thiol
SMILESCNC[C@H](C)NC[C@@H](CS)NC
InChIInChI=1S/C8H21N3S/c1-7(4-9-2)11-5-8(6-12)10-3/h7-12H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyWCILEGOTZZMINK-YUMQZZPRSA-N
XLogP-0.30
TPSA36.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.34
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(methylamino)propan-2-ylamino]-2-[2-(methylamino)propylamino]propane-1-thiol
CID 142296451
(2S)-3-(methylamino)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol
CID 134314077
(2S)-3-(methylamino)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propane-1-thiol;hydrochloride
CID 138708241
(2S)-1-N-methyl-2-N-(2-methylpropyl)propane-1,2-diamine
CID 58015292
(2S)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
CID 134313981
2-methyl-4,5-bis(methylamino)pentane-1-thiol
CID 123274032
(2S)-3-(ethylamino)-2-(methylamino)propane-1-thiol
CID 89203328
3-[1-(ethylamino)propan-2-ylamino]-2-[2-(ethylamino)propylamino]propane-1-thiol
CID 142296449
3-(ethylamino)-2-[2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propylamino]propane-1-thiol
CID 139308821
1-N-methyl-2-N-(2-methylsulfonylpropyl)propane-1,2-diamine
CID 104519164
(2R)-2-methyl-3-(methylamino)-2-[[(2R)-2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol
CID 134314118
(2S)-3-(methylamino)-2-[[2-methyl-2-(methylamino)propyl]amino]propane-1-thiol
CID 134313989

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-3-[[(2S)-1-(methylamino)propan-2-yl]amino]propane-1-thiol?
The IUPAC name of (2S)-2-(methylamino)-3-[[(2S)-1-(methylamino)propan-2-yl]amino]propane-1-thiol (CID 134314000) is (2S)-2-(methylamino)-3-[[(2S)-1-(methylamino)propan-2-yl]amino]propane-1-thiol.
What is the SMILES notation for (2S)-2-(methylamino)-3-[[(2S)-1-(methylamino)propan-2-yl]amino]propane-1-thiol?
The canonical SMILES for (2S)-2-(methylamino)-3-[[(2S)-1-(methylamino)propan-2-yl]amino]propane-1-thiol is CNC[C@H](C)NC[C@@H](CS)NC.
What is the InChIKey of (2S)-2-(methylamino)-3-[[(2S)-1-(methylamino)propan-2-yl]amino]propane-1-thiol?
The InChIKey is WCILEGOTZZMINK-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H21N3S/c1-7(4-9-2)11-5-8(6-12)10-3/h7-12H,4-6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-3-[[(2S)-1-(methylamino)propan-2-yl]amino]propane-1-thiol?
(2S)-2-(methylamino)-3-[[(2S)-1-(methylamino)propan-2-yl]amino]propane-1-thiol has a molecular weight of 191.34 g/mol, XLogP of -0.30, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-3-[[(2S)-1-(methylamino)propan-2-yl]amino]propane-1-thiol is sourced from PubChem (CID 134314000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).