propyl N'-methylcarbamimidothioate

C5H12N2S — CID 87944667

IUPACpropyl N'-methylcarbamimidothioate
SMILESCCCS/C(N)=N\C
InChIInChI=1S/C5H12N2S/c1-3-4-8-5(6)7-2/h3-4H2,1-2H3,(H2,6,7)
InChIKeyJVHMPBOMUOGSIB-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.07
Rot. Bonds2

About propyl N'-methylcarbamimidothioate

propyl N'-methylcarbamimidothioate (PubChem CID 87944667) has the molecular formula C5H12N2S and a molecular weight of 132.23 g/mol. Its IUPAC name is propyl N'-methylcarbamimidothioate.

Molecular Properties

Compound Namepropyl N'-methylcarbamimidothioate
PubChem CID87944667
Molecular FormulaC5H12N2S
Molecular Weight132.23 g/mol
Exact Mass132.07
IUPAC Namepropyl N'-methylcarbamimidothioate
SMILESCCCS/C(N)=N\C
InChIInChI=1S/C5H12N2S/c1-3-4-8-5(6)7-2/h3-4H2,1-2H3,(H2,6,7)
InChIKeyJVHMPBOMUOGSIB-UHFFFAOYSA-N
XLogP1.07
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.07
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 propyl N'-methylcarbamimidothioate?
The IUPAC name of propyl N'-methylcarbamimidothioate (CID 87944667) is propyl N'-methylcarbamimidothioate.
What is the SMILES notation for propyl N'-methylcarbamimidothioate?
The canonical SMILES for propyl N'-methylcarbamimidothioate is CCCS/C(N)=N\C.
What is the InChIKey of propyl N'-methylcarbamimidothioate?
The InChIKey is JVHMPBOMUOGSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2S/c1-3-4-8-5(6)7-2/h3-4H2,1-2H3,(H2,6,7).
What are the key properties of propyl N'-methylcarbamimidothioate?
propyl N'-methylcarbamimidothioate has a molecular weight of 132.23 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N'-methylcarbamimidothioate is sourced from PubChem (CID 87944667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).