3-[ethyl-(2-hydroxy-2-methylpropyl)amino]butanethioamide

C10H22N2OS — CID 79381834

IUPAC3-[ethyl-(2-hydroxy-2-methylpropyl)amino]butanethioamide
SMILESCCN(CC(C)(C)O)C(C)CC(N)=S
InChIInChI=1S/C10H22N2OS/c1-5-12(7-10(3,4)13)8(2)6-9(11)14/h8,13H,5-7H2,1-4H3,(H2,11,14)
InChIKeyJUVDMMSREUQHCD-UHFFFAOYSA-N
MW218.37 g/mol
LogP1.14
Rot. Bonds6

About 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]butanethioamide

3-[ethyl-(2-hydroxy-2-methylpropyl)amino]butanethioamide (PubChem CID 79381834) has the molecular formula C10H22N2OS and a molecular weight of 218.37 g/mol. Its IUPAC name is 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]butanethioamide.

Molecular Properties

Compound Name3-[ethyl-(2-hydroxy-2-methylpropyl)amino]butanethioamide
PubChem CID79381834
Molecular FormulaC10H22N2OS
Molecular Weight218.37 g/mol
Exact Mass218.15
IUPAC Name3-[ethyl-(2-hydroxy-2-methylpropyl)amino]butanethioamide
SMILESCCN(CC(C)(C)O)C(C)CC(N)=S
InChIInChI=1S/C10H22N2OS/c1-5-12(7-10(3,4)13)8(2)6-9(11)14/h8,13H,5-7H2,1-4H3,(H2,11,14)
InChIKeyJUVDMMSREUQHCD-UHFFFAOYSA-N
XLogP1.14
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(diethylamino)butanethioamide
CID 60913330
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanethioamide
CID 79380798
3-[(3-hydroxy-3-methylbutyl)-methylamino]butanethioamide
CID 79355892
3-[1-(dimethylamino)propan-2-yl-ethylamino]butanethioamide
CID 103189028
3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-2,2-dimethylpropanoic acid
CID 79624612
3-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-methylbutanoic acid
CID 79414186
3-[butan-2-yl(methyl)amino]butanethioamide
CID 60913502
N-tert-butyl-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanamide
CID 79389363
5-[ethyl-(2-hydroxy-2-methylpropyl)amino]pentanethioamide
CID 79381978
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide
CID 107479923
3-[methyl(2-methylpropyl)amino]butanethioamide
CID 60913501
3-[2-hydroxyethyl(methyl)amino]butanethioamide
CID 60961415

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]butanethioamide?
The IUPAC name of 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]butanethioamide (CID 79381834) is 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]butanethioamide.
What is the SMILES notation for 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]butanethioamide?
The canonical SMILES for 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]butanethioamide is CCN(CC(C)(C)O)C(C)CC(N)=S.
What is the InChIKey of 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]butanethioamide?
The InChIKey is JUVDMMSREUQHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2OS/c1-5-12(7-10(3,4)13)8(2)6-9(11)14/h8,13H,5-7H2,1-4H3,(H2,11,14).
What are the key properties of 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]butanethioamide?
3-[ethyl-(2-hydroxy-2-methylpropyl)amino]butanethioamide has a molecular weight of 218.37 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]butanethioamide is sourced from PubChem (CID 79381834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).