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

C18H34N4O2S — CID 87769567

IUPAC2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol
SMILESCC[C@@H](CO)NCCN[C@@H](CC)CO.CCc1cc(C(N)=S)ccn1
InChIInChI=1S/C10H24N2O2.C8H10N2S/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)/t9-,10-;/m0./s1
InChIKeyWWXFEXAFNIYUHW-IYPAPVHQSA-N
MW370.56 g/mol
LogP0.99
Rot. Bonds11

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

2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol (PubChem CID 87769567) has the molecular formula C18H34N4O2S and a molecular weight of 370.56 g/mol. Its IUPAC name is 2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol.

Molecular Properties

Compound Name2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol
PubChem CID87769567
Molecular FormulaC18H34N4O2S
Molecular Weight370.56 g/mol
Exact Mass370.24
IUPAC Name2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol
SMILESCC[C@@H](CO)NCCN[C@@H](CC)CO.CCc1cc(C(N)=S)ccn1
InChIInChI=1S/C10H24N2O2.C8H10N2S/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)/t9-,10-;/m0./s1
InChIKeyWWXFEXAFNIYUHW-IYPAPVHQSA-N
XLogP0.99
TPSA103.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 50.99
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?
The IUPAC name of 2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol (CID 87769567) is 2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol.
What is the SMILES notation for 2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol?
The canonical SMILES for 2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol is CC[C@@H](CO)NCCN[C@@H](CC)CO.CCc1cc(C(N)=S)ccn1.
What is the InChIKey of 2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol?
The InChIKey is WWXFEXAFNIYUHW-IYPAPVHQSA-N. The full InChI is InChI=1S/C10H24N2O2.C8H10N2S/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)/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?
2-ethylpyridine-4-carbothioamide;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol has a molecular weight of 370.56 g/mol, XLogP of 0.99, 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 is sourced from PubChem (CID 87769567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).