3-[2-[(2,2-dimethyl-3-sulfanylpropyl)amino]ethylamino]-2,2-dimethylpropane-1-thiol

C12H28N2S2 — CID 22491787

IUPAC3-[2-[(2,2-dimethyl-3-sulfanylpropyl)amino]ethylamino]-2,2-dimethylpropane-1-thiol
SMILESCC(C)(CS)CNCCNCC(C)(C)CS
InChIInChI=1S/C12H28N2S2/c1-11(2,9-15)7-13-5-6-14-8-12(3,4)10-16/h13-16H,5-10H2,1-4H3
InChIKeyFKAUJZLQTQNOJK-UHFFFAOYSA-N
MW264.50 g/mol
LogP2.08
Rot. Bonds9

About 3-[2-[(2,2-dimethyl-3-sulfanylpropyl)amino]ethylamino]-2,2-dimethylpropane-1-thiol

3-[2-[(2,2-dimethyl-3-sulfanylpropyl)amino]ethylamino]-2,2-dimethylpropane-1-thiol (PubChem CID 22491787) has the molecular formula C12H28N2S2 and a molecular weight of 264.50 g/mol. Its IUPAC name is 3-[2-[(2,2-dimethyl-3-sulfanylpropyl)amino]ethylamino]-2,2-dimethylpropane-1-thiol.

Molecular Properties

Compound Name3-[2-[(2,2-dimethyl-3-sulfanylpropyl)amino]ethylamino]-2,2-dimethylpropane-1-thiol
PubChem CID22491787
Molecular FormulaC12H28N2S2
Molecular Weight264.50 g/mol
Exact Mass264.17
IUPAC Name3-[2-[(2,2-dimethyl-3-sulfanylpropyl)amino]ethylamino]-2,2-dimethylpropane-1-thiol
SMILESCC(C)(CS)CNCCNCC(C)(C)CS
InChIInChI=1S/C12H28N2S2/c1-11(2,9-15)7-13-5-6-14-8-12(3,4)10-16/h13-16H,5-10H2,1-4H3
InChIKeyFKAUJZLQTQNOJK-UHFFFAOYSA-N
XLogP2.08
TPSA24.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.50
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[1-(Sulfanylmethyl)propylamino]ethylamino]butane-1-thiol
CID 16727462
N,N'-bis(2-mercapto-2-methylpropyl)ethylenediamine
CID 450118
1-[[3-Amino-2-[(2-methyl-2-sulfanylpropyl)amino]propyl]amino]-2-methylpropane-2-thiol
CID 13401100
(2S)-2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
CID 134313980
2-[[(2S)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol
CID 134313983
(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
(2R)-2-[[2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol
CID 134314120
3-(ethylamino)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol
CID 134314121
2-fluoro-2-[[(2R)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
CID 139292298
2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol
CID 139292300

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,2-dimethyl-3-sulfanylpropyl)amino]ethylamino]-2,2-dimethylpropane-1-thiol?
The IUPAC name of 3-[2-[(2,2-dimethyl-3-sulfanylpropyl)amino]ethylamino]-2,2-dimethylpropane-1-thiol (CID 22491787) is 3-[2-[(2,2-dimethyl-3-sulfanylpropyl)amino]ethylamino]-2,2-dimethylpropane-1-thiol.
What is the SMILES notation for 3-[2-[(2,2-dimethyl-3-sulfanylpropyl)amino]ethylamino]-2,2-dimethylpropane-1-thiol?
The canonical SMILES for 3-[2-[(2,2-dimethyl-3-sulfanylpropyl)amino]ethylamino]-2,2-dimethylpropane-1-thiol is CC(C)(CS)CNCCNCC(C)(C)CS.
What is the InChIKey of 3-[2-[(2,2-dimethyl-3-sulfanylpropyl)amino]ethylamino]-2,2-dimethylpropane-1-thiol?
The InChIKey is FKAUJZLQTQNOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2S2/c1-11(2,9-15)7-13-5-6-14-8-12(3,4)10-16/h13-16H,5-10H2,1-4H3.
What are the key properties of 3-[2-[(2,2-dimethyl-3-sulfanylpropyl)amino]ethylamino]-2,2-dimethylpropane-1-thiol?
3-[2-[(2,2-dimethyl-3-sulfanylpropyl)amino]ethylamino]-2,2-dimethylpropane-1-thiol has a molecular weight of 264.50 g/mol, XLogP of 2.08, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,2-dimethyl-3-sulfanylpropyl)amino]ethylamino]-2,2-dimethylpropane-1-thiol is sourced from PubChem (CID 22491787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).