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

C9H23N3S2 — CID 134313981

IUPAC(2S)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
SMILESCCN[C@@H](CS)CN[C@H](CS)CNC
InChIInChI=1S/C9H23N3S2/c1-3-11-9(7-14)5-12-8(6-13)4-10-2/h8-14H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyRKBKBXKMWAPPAM-DTWKUNHWSA-N
MW237.44 g/mol
LogP0.00
Rot. Bonds9

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

(2S)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol (PubChem CID 134313981) has the molecular formula C9H23N3S2 and a molecular weight of 237.44 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
PubChem CID134313981
Molecular FormulaC9H23N3S2
Molecular Weight237.44 g/mol
Exact Mass237.13
IUPAC Name(2S)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
SMILESCCN[C@@H](CS)CN[C@H](CS)CNC
InChIInChI=1S/C9H23N3S2/c1-3-11-9(7-14)5-12-8(6-13)4-10-2/h8-14H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyRKBKBXKMWAPPAM-DTWKUNHWSA-N
XLogP0.00
TPSA36.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.44
LogP ≤ 50.00
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

(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
(2R)-3-(ethylamino)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]propane-1-thiol
CID 134313993
3-(ethylamino)-2-[2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propylamino]propane-1-thiol
CID 139308821
3-[1-(methylamino)propan-2-ylamino]-2-[2-(methylamino)propylamino]propane-1-thiol
CID 142296451
3-[1-(ethylamino)propan-2-ylamino]-2-[2-(ethylamino)propylamino]propane-1-thiol
CID 142296449
(2S)-3-(methylamino)-2-[[2-methyl-2-(methylamino)propyl]amino]propane-1-thiol
CID 134313989
(2S)-2-(methylamino)-3-[[(2S)-1-(methylamino)propan-2-yl]amino]propane-1-thiol
CID 134314000
(2S)-3-(ethylamino)-2-(methylamino)propane-1-thiol
CID 89203328
2-methyl-4,5-bis(methylamino)pentane-1-thiol
CID 123274032
2-N-ethyl-1-N,3-dimethylbutane-1,2-diamine
CID 89484583
3-(methylamino)-2-(methylaminomethyl)propane-1-thiol;dihydrochloride
CID 56949687

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
The IUPAC name of (2S)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol (CID 134313981) is (2S)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol.
What is the SMILES notation for (2S)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
The canonical SMILES for (2S)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol is CCN[C@@H](CS)CN[C@H](CS)CNC.
What is the InChIKey of (2S)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
The InChIKey is RKBKBXKMWAPPAM-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H23N3S2/c1-3-11-9(7-14)5-12-8(6-13)4-10-2/h8-14H,3-7H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
(2S)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol has a molecular weight of 237.44 g/mol, XLogP of 0.00, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol is sourced from PubChem (CID 134313981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).