2-methylpropyl N'-propan-2-ylcarbamimidothioate;hydrochloride

C8H19ClN2S — CID 131224139

IUPAC2-methylpropyl N'-propan-2-ylcarbamimidothioate;hydrochloride
SMILESCC(C)CS/C(N)=N\C(C)C.Cl
InChIInChI=1S/C8H18N2S.ClH/c1-6(2)5-11-8(9)10-7(3)4;/h6-7H,5H2,1-4H3,(H2,9,10);1H
InChIKeyVALAZOKLHSVVLP-UHFFFAOYSA-N
MW210.77 g/mol
LogP2.52
Rot. Bonds3

About 2-methylpropyl N'-propan-2-ylcarbamimidothioate;hydrochloride

2-methylpropyl N'-propan-2-ylcarbamimidothioate;hydrochloride (PubChem CID 131224139) has the molecular formula C8H19ClN2S and a molecular weight of 210.77 g/mol. Its IUPAC name is 2-methylpropyl N'-propan-2-ylcarbamimidothioate;hydrochloride.

Molecular Properties

Compound Name2-methylpropyl N'-propan-2-ylcarbamimidothioate;hydrochloride
PubChem CID131224139
Molecular FormulaC8H19ClN2S
Molecular Weight210.77 g/mol
Exact Mass210.10
IUPAC Name2-methylpropyl N'-propan-2-ylcarbamimidothioate;hydrochloride
SMILESCC(C)CS/C(N)=N\C(C)C.Cl
InChIInChI=1S/C8H18N2S.ClH/c1-6(2)5-11-8(9)10-7(3)4;/h6-7H,5H2,1-4H3,(H2,9,10);1H
InChIKeyVALAZOKLHSVVLP-UHFFFAOYSA-N
XLogP2.52
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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 2-methylpropyl N'-propan-2-ylcarbamimidothioate;hydrochloride?
The IUPAC name of 2-methylpropyl N'-propan-2-ylcarbamimidothioate;hydrochloride (CID 131224139) is 2-methylpropyl N'-propan-2-ylcarbamimidothioate;hydrochloride.
What is the SMILES notation for 2-methylpropyl N'-propan-2-ylcarbamimidothioate;hydrochloride?
The canonical SMILES for 2-methylpropyl N'-propan-2-ylcarbamimidothioate;hydrochloride is CC(C)CS/C(N)=N\C(C)C.Cl.
What is the InChIKey of 2-methylpropyl N'-propan-2-ylcarbamimidothioate;hydrochloride?
The InChIKey is VALAZOKLHSVVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S.ClH/c1-6(2)5-11-8(9)10-7(3)4;/h6-7H,5H2,1-4H3,(H2,9,10);1H.
What are the key properties of 2-methylpropyl N'-propan-2-ylcarbamimidothioate;hydrochloride?
2-methylpropyl N'-propan-2-ylcarbamimidothioate;hydrochloride has a molecular weight of 210.77 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N'-propan-2-ylcarbamimidothioate;hydrochloride is sourced from PubChem (CID 131224139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).