butyl N'-methylcarbamimidothioate

C6H14N2S — CID 151229815

IUPACbutyl N'-methylcarbamimidothioate
SMILESCCCCS/C(N)=N\C
InChIInChI=1S/C6H14N2S/c1-3-4-5-9-6(7)8-2/h3-5H2,1-2H3,(H2,7,8)
InChIKeyNOAWQPGPJRTBNU-UHFFFAOYSA-N
MW146.26 g/mol
LogP1.46
Rot. Bonds3

About butyl N'-methylcarbamimidothioate

butyl N'-methylcarbamimidothioate (PubChem CID 151229815) has the molecular formula C6H14N2S and a molecular weight of 146.26 g/mol. Its IUPAC name is butyl N'-methylcarbamimidothioate.

Molecular Properties

Compound Namebutyl N'-methylcarbamimidothioate
PubChem CID151229815
Molecular FormulaC6H14N2S
Molecular Weight146.26 g/mol
Exact Mass146.09
IUPAC Namebutyl N'-methylcarbamimidothioate
SMILESCCCCS/C(N)=N\C
InChIInChI=1S/C6H14N2S/c1-3-4-5-9-6(7)8-2/h3-5H2,1-2H3,(H2,7,8)
InChIKeyNOAWQPGPJRTBNU-UHFFFAOYSA-N
XLogP1.46
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl N'-methylcarbamimidothioate?
The IUPAC name of butyl N'-methylcarbamimidothioate (CID 151229815) is butyl N'-methylcarbamimidothioate.
What is the SMILES notation for butyl N'-methylcarbamimidothioate?
The canonical SMILES for butyl N'-methylcarbamimidothioate is CCCCS/C(N)=N\C.
What is the InChIKey of butyl N'-methylcarbamimidothioate?
The InChIKey is NOAWQPGPJRTBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2S/c1-3-4-5-9-6(7)8-2/h3-5H2,1-2H3,(H2,7,8).
What are the key properties of butyl N'-methylcarbamimidothioate?
butyl N'-methylcarbamimidothioate has a molecular weight of 146.26 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N'-methylcarbamimidothioate is sourced from PubChem (CID 151229815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).