methyl N'-butan-2-ylcarbamimidothioate

C6H14N2S — CID 55288451

IUPACmethyl N'-butan-2-ylcarbamimidothioate
SMILESCCC(C)/N=C(/N)SC
InChIInChI=1S/C6H14N2S/c1-4-5(2)8-6(7)9-3/h5H,4H2,1-3H3,(H2,7,8)
InChIKeyLFKBNYHVXSFJAC-UHFFFAOYSA-N
MW146.26 g/mol
LogP1.46
Rot. Bonds2

About methyl N'-butan-2-ylcarbamimidothioate

methyl N'-butan-2-ylcarbamimidothioate (PubChem CID 55288451) has the molecular formula C6H14N2S and a molecular weight of 146.26 g/mol. Its IUPAC name is methyl N'-butan-2-ylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-butan-2-ylcarbamimidothioate
PubChem CID55288451
Molecular FormulaC6H14N2S
Molecular Weight146.26 g/mol
Exact Mass146.09
IUPAC Namemethyl N'-butan-2-ylcarbamimidothioate
SMILESCCC(C)/N=C(/N)SC
InChIInChI=1S/C6H14N2S/c1-4-5(2)8-6(7)9-3/h5H,4H2,1-3H3,(H2,7,8)
InChIKeyLFKBNYHVXSFJAC-UHFFFAOYSA-N
XLogP1.46
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.26
LogP ≤ 51.46
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 methyl N'-butan-2-ylcarbamimidothioate?
The IUPAC name of methyl N'-butan-2-ylcarbamimidothioate (CID 55288451) is methyl N'-butan-2-ylcarbamimidothioate.
What is the SMILES notation for methyl N'-butan-2-ylcarbamimidothioate?
The canonical SMILES for methyl N'-butan-2-ylcarbamimidothioate is CCC(C)/N=C(/N)SC.
What is the InChIKey of methyl N'-butan-2-ylcarbamimidothioate?
The InChIKey is LFKBNYHVXSFJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2S/c1-4-5(2)8-6(7)9-3/h5H,4H2,1-3H3,(H2,7,8).
What are the key properties of methyl N'-butan-2-ylcarbamimidothioate?
methyl N'-butan-2-ylcarbamimidothioate has a molecular weight of 146.26 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-butan-2-ylcarbamimidothioate is sourced from PubChem (CID 55288451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).