methyl N'-propylsulfonylcarbamimidothioate

C5H12N2O2S2 — CID 57112087

IUPACmethyl N'-propylsulfonylcarbamimidothioate
SMILESCCCS(=O)(=O)N=C(N)SC
InChIInChI=1S/C5H12N2O2S2/c1-3-4-11(8,9)7-5(6)10-2/h3-4H2,1-2H3,(H2,6,7)
InChIKeyPZJFIMWYMGYJNQ-UHFFFAOYSA-N
MW196.30 g/mol
LogP0.40
Rot. Bonds3

About methyl N'-propylsulfonylcarbamimidothioate

methyl N'-propylsulfonylcarbamimidothioate (PubChem CID 57112087) has the molecular formula C5H12N2O2S2 and a molecular weight of 196.30 g/mol. Its IUPAC name is methyl N'-propylsulfonylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-propylsulfonylcarbamimidothioate
PubChem CID57112087
Molecular FormulaC5H12N2O2S2
Molecular Weight196.30 g/mol
Exact Mass196.03
IUPAC Namemethyl N'-propylsulfonylcarbamimidothioate
SMILESCCCS(=O)(=O)N=C(N)SC
InChIInChI=1S/C5H12N2O2S2/c1-3-4-11(8,9)7-5(6)10-2/h3-4H2,1-2H3,(H2,6,7)
InChIKeyPZJFIMWYMGYJNQ-UHFFFAOYSA-N
XLogP0.40
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.30
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N'-propylsulfonylcarbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Butylsulfonylguanidine
CID 129801686
Guanidinium 1-propanesulfonate
CID 177256519
methyl N'-propylsulfonylcarbamimidothioate
CID 20481965
N-carbamimidoylpropane-2-sulfonamide
CID 57589885
2-Pentylsulfonylguanidine
CID 87966228
2-[3-(Diaminomethylideneamino)sulfonylpropylsulfonyl]guanidine
CID 88862947
methyl N'-ethylsulfonylcarbamimidothioate
CID 154042455
Diaminomethylideneazanium;1-sulfanylbutane-1-sulfonate
CID 162201314
2-Pentan-2-ylsulfonylguanidine
CID 163517914
methyl N'-pentylsulfonylcarbamimidothioate
CID 173039324
2-(Methylsulfonyl)ethyl carbamimidothioate
CID 3799956
3-Methylsulfonylpropyl carbamimidothioate
CID 65211968

Frequently Asked Questions

What is the IUPAC name of methyl N'-propylsulfonylcarbamimidothioate?
The IUPAC name of methyl N'-propylsulfonylcarbamimidothioate (CID 57112087) is methyl N'-propylsulfonylcarbamimidothioate.
What is the SMILES notation for methyl N'-propylsulfonylcarbamimidothioate?
The canonical SMILES for methyl N'-propylsulfonylcarbamimidothioate is CCCS(=O)(=O)N=C(N)SC.
What is the InChIKey of methyl N'-propylsulfonylcarbamimidothioate?
The InChIKey is PZJFIMWYMGYJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O2S2/c1-3-4-11(8,9)7-5(6)10-2/h3-4H2,1-2H3,(H2,6,7).
What are the key properties of methyl N'-propylsulfonylcarbamimidothioate?
methyl N'-propylsulfonylcarbamimidothioate has a molecular weight of 196.30 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-propylsulfonylcarbamimidothioate is sourced from PubChem (CID 57112087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).