3-methoxy-3-methylbutanethioamide

C6H13NOS — CID 123631110

IUPAC3-methoxy-3-methylbutanethioamide
SMILESCOC(C)(C)CC(N)=S
InChIInChI=1S/C6H13NOS/c1-6(2,8-3)4-5(7)9/h4H2,1-3H3,(H2,7,9)
InChIKeyWLKWIGMPSBUHOK-UHFFFAOYSA-N
MW147.24 g/mol
LogP1.09
Rot. Bonds3

About 3-methoxy-3-methylbutanethioamide

3-methoxy-3-methylbutanethioamide (PubChem CID 123631110) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is 3-methoxy-3-methylbutanethioamide.

Molecular Properties

Compound Name3-methoxy-3-methylbutanethioamide
PubChem CID123631110
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC Name3-methoxy-3-methylbutanethioamide
SMILESCOC(C)(C)CC(N)=S
InChIInChI=1S/C6H13NOS/c1-6(2,8-3)4-5(7)9/h4H2,1-3H3,(H2,7,9)
InChIKeyWLKWIGMPSBUHOK-UHFFFAOYSA-N
XLogP1.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-4-methylpentanethioamide
CID 103033672
N-(3-amino-3-sulfanylidenepropyl)-3-methoxy-N,3-dimethylbutanamide
CID 103020271
2-(3-methoxy-3-methylbutoxy)ethanethioamide
CID 106665735
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxy-3-methylbutanamide
CID 103020321
N,3-dimethoxy-3-methylbutanamide
CID 103021007
3-[(3-methoxy-3-methylbutyl)-methylamino]butanethioamide
CID 103033740
2-[4-(3-methoxy-3-methylbutanoyl)piperazin-1-yl]propanethioamide
CID 103020435
propyl 3-methoxy-3-methylbutanoate
CID 103021036
N'-(2-methoxy-2-methylpropyl)-2-methylpropanimidamide
CID 104766079
2,5-dimethoxy-2,5-dimethylhexane
CID 552009
(E)-5-methoxy-3,5-dimethylhex-2-en-1-ol
CID 87273401
4-[(2-methoxy-2-methylpropyl)amino]benzenecarbothioamide
CID 104761829

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methylbutanethioamide?
The IUPAC name of 3-methoxy-3-methylbutanethioamide (CID 123631110) is 3-methoxy-3-methylbutanethioamide.
What is the SMILES notation for 3-methoxy-3-methylbutanethioamide?
The canonical SMILES for 3-methoxy-3-methylbutanethioamide is COC(C)(C)CC(N)=S.
What is the InChIKey of 3-methoxy-3-methylbutanethioamide?
The InChIKey is WLKWIGMPSBUHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS/c1-6(2,8-3)4-5(7)9/h4H2,1-3H3,(H2,7,9).
What are the key properties of 3-methoxy-3-methylbutanethioamide?
3-methoxy-3-methylbutanethioamide has a molecular weight of 147.24 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methylbutanethioamide is sourced from PubChem (CID 123631110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).