2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;hydrochloride

C18H35ClN4O2S — CID 87094183

IUPAC2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;hydrochloride
SMILESCC[C@@H](CO)NCCN[C@@H](CC)CO.CCc1cc(C(N)=S)ccn1.Cl
InChIInChI=1S/C10H24N2O2.C8H10N2S.ClH/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;1-2-7-5-6(8(9)11)3-4-10-7;/h9-14H,3-8H2,1-2H3;3-5H,2H2,1H3,(H2,9,11);1H/t9-,10-;;/m0../s1
InChIKeyKHSVNMWYVYVESP-BZDVOYDHSA-N
MW407.02 g/mol
LogP1.41
Rot. Bonds11

About 2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;hydrochloride

2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;hydrochloride (PubChem CID 87094183) has the molecular formula C18H35ClN4O2S and a molecular weight of 407.02 g/mol. Its IUPAC name is 2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;hydrochloride
PubChem CID87094183
Molecular FormulaC18H35ClN4O2S
Molecular Weight407.02 g/mol
Exact Mass406.22
IUPAC Name2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;hydrochloride
SMILESCC[C@@H](CO)NCCN[C@@H](CC)CO.CCc1cc(C(N)=S)ccn1.Cl
InChIInChI=1S/C10H24N2O2.C8H10N2S.ClH/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;1-2-7-5-6(8(9)11)3-4-10-7;/h9-14H,3-8H2,1-2H3;3-5H,2H2,1H3,(H2,9,11);1H/t9-,10-;;/m0../s1
InChIKeyKHSVNMWYVYVESP-BZDVOYDHSA-N
XLogP1.41
TPSA103.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.02
LogP ≤ 51.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;hydrochloride?
The IUPAC name of 2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;hydrochloride (CID 87094183) is 2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;hydrochloride.
What is the SMILES notation for 2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;hydrochloride?
The canonical SMILES for 2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;hydrochloride is CC[C@@H](CO)NCCN[C@@H](CC)CO.CCc1cc(C(N)=S)ccn1.Cl.
What is the InChIKey of 2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;hydrochloride?
The InChIKey is KHSVNMWYVYVESP-BZDVOYDHSA-N. The full InChI is InChI=1S/C10H24N2O2.C8H10N2S.ClH/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;1-2-7-5-6(8(9)11)3-4-10-7;/h9-14H,3-8H2,1-2H3;3-5H,2H2,1H3,(H2,9,11);1H/t9-,10-;;/m0../s1.
What are the key properties of 2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;hydrochloride?
2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;hydrochloride has a molecular weight of 407.02 g/mol, XLogP of 1.41, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;hydrochloride is sourced from PubChem (CID 87094183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).