3-[(3-hydroxy-3-methylbutyl)-methylamino]butanethioamide

C10H22N2OS — CID 79355892

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

About 3-[(3-hydroxy-3-methylbutyl)-methylamino]butanethioamide

3-[(3-hydroxy-3-methylbutyl)-methylamino]butanethioamide (PubChem CID 79355892) has the molecular formula C10H22N2OS and a molecular weight of 218.37 g/mol. Its IUPAC name is 3-[(3-hydroxy-3-methylbutyl)-methylamino]butanethioamide.

Molecular Properties

Compound Name3-[(3-hydroxy-3-methylbutyl)-methylamino]butanethioamide
PubChem CID79355892
Molecular FormulaC10H22N2OS
Molecular Weight218.37 g/mol
Exact Mass218.15
IUPAC Name3-[(3-hydroxy-3-methylbutyl)-methylamino]butanethioamide
SMILESCC(CC(N)=S)N(C)CCC(C)(C)O
InChIInChI=1S/C10H22N2OS/c1-8(7-9(11)14)12(4)6-5-10(2,3)13/h8,13H,5-7H2,1-4H3,(H2,11,14)
InChIKeyUVMMYMKGZMQLAF-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-[(3-methoxy-3-methylbutyl)-methylamino]butanethioamide
CID 103033740
3-[2-hydroxyethyl(methyl)amino]butanethioamide
CID 60961415
4-[4-aminobutan-2-yl(methyl)amino]-2-methylbutan-2-ol
CID 79361238
2-[(3-hydroxy-3-methylbutyl)-methylamino]ethanethioamide
CID 79355473
3-[methyl(2-methylpropyl)amino]butanethioamide
CID 60913501
3-[decyl(methyl)amino]butanethioamide
CID 63512531
3-[methyl(2-methylsulfanylethyl)amino]butanethioamide
CID 112659818
3-[hexyl(methyl)amino]butanethioamide
CID 63223651
3-[ethyl-(2-hydroxy-2-methylpropyl)amino]butanethioamide
CID 79381834
3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-2,2-dimethylpropanoic acid
CID 79624612
3-[methyl(2-propylsulfonylethyl)amino]butanethioamide
CID 106724853
methyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate
CID 63948089

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-3-methylbutyl)-methylamino]butanethioamide?
The IUPAC name of 3-[(3-hydroxy-3-methylbutyl)-methylamino]butanethioamide (CID 79355892) is 3-[(3-hydroxy-3-methylbutyl)-methylamino]butanethioamide.
What is the SMILES notation for 3-[(3-hydroxy-3-methylbutyl)-methylamino]butanethioamide?
The canonical SMILES for 3-[(3-hydroxy-3-methylbutyl)-methylamino]butanethioamide is CC(CC(N)=S)N(C)CCC(C)(C)O.
What is the InChIKey of 3-[(3-hydroxy-3-methylbutyl)-methylamino]butanethioamide?
The InChIKey is UVMMYMKGZMQLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2OS/c1-8(7-9(11)14)12(4)6-5-10(2,3)13/h8,13H,5-7H2,1-4H3,(H2,11,14).
What are the key properties of 3-[(3-hydroxy-3-methylbutyl)-methylamino]butanethioamide?
3-[(3-hydroxy-3-methylbutyl)-methylamino]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-[(3-hydroxy-3-methylbutyl)-methylamino]butanethioamide is sourced from PubChem (CID 79355892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).