methyl N'-pentylsulfonylcarbamimidothioate

C7H16N2O2S2 — CID 173039324

IUPACmethyl N'-pentylsulfonylcarbamimidothioate
SMILESCCCCCS(=O)(=O)N=C(N)SC
InChIInChI=1S/C7H16N2O2S2/c1-3-4-5-6-13(10,11)9-7(8)12-2/h3-6H2,1-2H3,(H2,8,9)
InChIKeyJNQLFELFJPVNPF-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.18
Rot. Bonds5

About methyl N'-pentylsulfonylcarbamimidothioate

methyl N'-pentylsulfonylcarbamimidothioate (PubChem CID 173039324) has the molecular formula C7H16N2O2S2 and a molecular weight of 224.35 g/mol. Its IUPAC name is methyl N'-pentylsulfonylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-pentylsulfonylcarbamimidothioate
PubChem CID173039324
Molecular FormulaC7H16N2O2S2
Molecular Weight224.35 g/mol
Exact Mass224.07
IUPAC Namemethyl N'-pentylsulfonylcarbamimidothioate
SMILESCCCCCS(=O)(=O)N=C(N)SC
InChIInChI=1S/C7H16N2O2S2/c1-3-4-5-6-13(10,11)9-7(8)12-2/h3-6H2,1-2H3,(H2,8,9)
InChIKeyJNQLFELFJPVNPF-UHFFFAOYSA-N
XLogP1.18
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl N'-pentylsulfonylcarbamimidothioate?
The IUPAC name of methyl N'-pentylsulfonylcarbamimidothioate (CID 173039324) is methyl N'-pentylsulfonylcarbamimidothioate.
What is the SMILES notation for methyl N'-pentylsulfonylcarbamimidothioate?
The canonical SMILES for methyl N'-pentylsulfonylcarbamimidothioate is CCCCCS(=O)(=O)N=C(N)SC.
What is the InChIKey of methyl N'-pentylsulfonylcarbamimidothioate?
The InChIKey is JNQLFELFJPVNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2S2/c1-3-4-5-6-13(10,11)9-7(8)12-2/h3-6H2,1-2H3,(H2,8,9).
What are the key properties of methyl N'-pentylsulfonylcarbamimidothioate?
methyl N'-pentylsulfonylcarbamimidothioate has a molecular weight of 224.35 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-pentylsulfonylcarbamimidothioate is sourced from PubChem (CID 173039324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).