2-[2-(1-sulfanylbutan-2-ylamino)ethylamino]butane-1-thiol

C10H24N2S2 — CID 16727462

IUPAC2-[2-(1-sulfanylbutan-2-ylamino)ethylamino]butane-1-thiol
SMILESCCC(CS)NCCNC(CC)CS
InChIInChI=1S/C10H24N2S2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3
InChIKeyTVLZRBORRGRUIR-UHFFFAOYSA-N
MW236.45 g/mol
LogP1.58
Rot. Bonds9

About 2-[2-(1-sulfanylbutan-2-ylamino)ethylamino]butane-1-thiol

2-[2-(1-sulfanylbutan-2-ylamino)ethylamino]butane-1-thiol (PubChem CID 16727462) has the molecular formula C10H24N2S2 and a molecular weight of 236.45 g/mol. Its IUPAC name is 2-[2-(1-sulfanylbutan-2-ylamino)ethylamino]butane-1-thiol.

Molecular Properties

Compound Name2-[2-(1-sulfanylbutan-2-ylamino)ethylamino]butane-1-thiol
PubChem CID16727462
Molecular FormulaC10H24N2S2
Molecular Weight236.45 g/mol
Exact Mass236.14
IUPAC Name2-[2-(1-sulfanylbutan-2-ylamino)ethylamino]butane-1-thiol
SMILESCCC(CS)NCCNC(CC)CS
InChIInChI=1S/C10H24N2S2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3
InChIKeyTVLZRBORRGRUIR-UHFFFAOYSA-N
XLogP1.58
TPSA24.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.45
LogP ≤ 51.58
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

N~1~,N~2~-Di(butan-2-yl)ethanebis(thioamide)
CID 3032825
1-[[3-Amino-2-[(2-methyl-2-sulfanylpropyl)amino]propyl]amino]-2-methylpropane-2-thiol;trihydrochloride
CID 13526560
N,N'-bis[1-(methylsulfanylmethyl)propyl]ethane-1,2-diamine
CID 16727461
N,N'-bis(2-mercapto-2-methylpropyl)ethylenediamine
CID 450118
2,2,9,9-Tetramethyl-4,7-diaza-1,10-decanedithiol
CID 22491787
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
3-(ethylamino)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-2-fluoropropane-1-thiol
CID 134313990
(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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-sulfanylbutan-2-ylamino)ethylamino]butane-1-thiol?
The IUPAC name of 2-[2-(1-sulfanylbutan-2-ylamino)ethylamino]butane-1-thiol (CID 16727462) is 2-[2-(1-sulfanylbutan-2-ylamino)ethylamino]butane-1-thiol.
What is the SMILES notation for 2-[2-(1-sulfanylbutan-2-ylamino)ethylamino]butane-1-thiol?
The canonical SMILES for 2-[2-(1-sulfanylbutan-2-ylamino)ethylamino]butane-1-thiol is CCC(CS)NCCNC(CC)CS.
What is the InChIKey of 2-[2-(1-sulfanylbutan-2-ylamino)ethylamino]butane-1-thiol?
The InChIKey is TVLZRBORRGRUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24N2S2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3.
What are the key properties of 2-[2-(1-sulfanylbutan-2-ylamino)ethylamino]butane-1-thiol?
2-[2-(1-sulfanylbutan-2-ylamino)ethylamino]butane-1-thiol has a molecular weight of 236.45 g/mol, XLogP of 1.58, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-sulfanylbutan-2-ylamino)ethylamino]butane-1-thiol is sourced from PubChem (CID 16727462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).