3,3-dimethylbutyl N'-methylcarbamimidothioate

C8H18N2S — CID 131224401

IUPAC3,3-dimethylbutyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCCC(C)(C)C
InChIInChI=1S/C8H18N2S/c1-8(2,3)5-6-11-7(9)10-4/h5-6H2,1-4H3,(H2,9,10)
InChIKeyWXWVWCGMWVHLOA-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.10
Rot. Bonds2

About 3,3-dimethylbutyl N'-methylcarbamimidothioate

3,3-dimethylbutyl N'-methylcarbamimidothioate (PubChem CID 131224401) has the molecular formula C8H18N2S and a molecular weight of 174.31 g/mol. Its IUPAC name is 3,3-dimethylbutyl N'-methylcarbamimidothioate.

Molecular Properties

Compound Name3,3-dimethylbutyl N'-methylcarbamimidothioate
PubChem CID131224401
Molecular FormulaC8H18N2S
Molecular Weight174.31 g/mol
Exact Mass174.12
IUPAC Name3,3-dimethylbutyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCCC(C)(C)C
InChIInChI=1S/C8H18N2S/c1-8(2,3)5-6-11-7(9)10-4/h5-6H2,1-4H3,(H2,9,10)
InChIKeyWXWVWCGMWVHLOA-UHFFFAOYSA-N
XLogP2.10
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl N'-methylcarbamimidothioate?
The IUPAC name of 3,3-dimethylbutyl N'-methylcarbamimidothioate (CID 131224401) is 3,3-dimethylbutyl N'-methylcarbamimidothioate.
What is the SMILES notation for 3,3-dimethylbutyl N'-methylcarbamimidothioate?
The canonical SMILES for 3,3-dimethylbutyl N'-methylcarbamimidothioate is C/N=C(\N)SCCC(C)(C)C.
What is the InChIKey of 3,3-dimethylbutyl N'-methylcarbamimidothioate?
The InChIKey is WXWVWCGMWVHLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S/c1-8(2,3)5-6-11-7(9)10-4/h5-6H2,1-4H3,(H2,9,10).
What are the key properties of 3,3-dimethylbutyl N'-methylcarbamimidothioate?
3,3-dimethylbutyl N'-methylcarbamimidothioate has a molecular weight of 174.31 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl N'-methylcarbamimidothioate is sourced from PubChem (CID 131224401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).