3,3-dimethylbutyl N'-methylcarbamimidothioate;hydrochloride

C8H19ClN2S — CID 131224400

IUPAC3,3-dimethylbutyl N'-methylcarbamimidothioate;hydrochloride
SMILESC/N=C(\N)SCCC(C)(C)C.Cl
InChIInChI=1S/C8H18N2S.ClH/c1-8(2,3)5-6-11-7(9)10-4;/h5-6H2,1-4H3,(H2,9,10);1H
InChIKeyALWVLKPQYNYOGL-UHFFFAOYSA-N
MW210.77 g/mol
LogP2.52
Rot. Bonds2

About 3,3-dimethylbutyl N'-methylcarbamimidothioate;hydrochloride

3,3-dimethylbutyl N'-methylcarbamimidothioate;hydrochloride (PubChem CID 131224400) has the molecular formula C8H19ClN2S and a molecular weight of 210.77 g/mol. Its IUPAC name is 3,3-dimethylbutyl N'-methylcarbamimidothioate;hydrochloride.

Molecular Properties

Compound Name3,3-dimethylbutyl N'-methylcarbamimidothioate;hydrochloride
PubChem CID131224400
Molecular FormulaC8H19ClN2S
Molecular Weight210.77 g/mol
Exact Mass210.10
IUPAC Name3,3-dimethylbutyl N'-methylcarbamimidothioate;hydrochloride
SMILESC/N=C(\N)SCCC(C)(C)C.Cl
InChIInChI=1S/C8H18N2S.ClH/c1-8(2,3)5-6-11-7(9)10-4;/h5-6H2,1-4H3,(H2,9,10);1H
InChIKeyALWVLKPQYNYOGL-UHFFFAOYSA-N
XLogP2.52
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.77
LogP ≤ 52.52
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;hydrochloride?
The IUPAC name of 3,3-dimethylbutyl N'-methylcarbamimidothioate;hydrochloride (CID 131224400) is 3,3-dimethylbutyl N'-methylcarbamimidothioate;hydrochloride.
What is the SMILES notation for 3,3-dimethylbutyl N'-methylcarbamimidothioate;hydrochloride?
The canonical SMILES for 3,3-dimethylbutyl N'-methylcarbamimidothioate;hydrochloride is C/N=C(\N)SCCC(C)(C)C.Cl.
What is the InChIKey of 3,3-dimethylbutyl N'-methylcarbamimidothioate;hydrochloride?
The InChIKey is ALWVLKPQYNYOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S.ClH/c1-8(2,3)5-6-11-7(9)10-4;/h5-6H2,1-4H3,(H2,9,10);1H.
What are the key properties of 3,3-dimethylbutyl N'-methylcarbamimidothioate;hydrochloride?
3,3-dimethylbutyl N'-methylcarbamimidothioate;hydrochloride has a molecular weight of 210.77 g/mol, XLogP of 2.52, 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;hydrochloride is sourced from PubChem (CID 131224400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).