methyl N-(benzenesulfonyl)-N'-(2-tert-butylsulfanylethyl)carbamimidothioate

C14H22N2O2S3 — CID 2805175

IUPACmethyl N-(benzenesulfonyl)-N'-(2-tert-butylsulfanylethyl)carbamimidothioate
SMILESCS/C(=N\CCSC(C)(C)C)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H22N2O2S3/c1-14(2,3)20-11-10-15-13(19-4)16-21(17,18)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3,(H,15,16)
InChIKeyBWMYHZMJUBGVNI-UHFFFAOYSA-N
MW346.54 g/mol
LogP3.22
Rot. Bonds5

About methyl N-(benzenesulfonyl)-N'-(2-tert-butylsulfanylethyl)carbamimidothioate

methyl N-(benzenesulfonyl)-N'-(2-tert-butylsulfanylethyl)carbamimidothioate (PubChem CID 2805175) has the molecular formula C14H22N2O2S3 and a molecular weight of 346.54 g/mol. Its IUPAC name is methyl N-(benzenesulfonyl)-N'-(2-tert-butylsulfanylethyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-(benzenesulfonyl)-N'-(2-tert-butylsulfanylethyl)carbamimidothioate
PubChem CID2805175
Molecular FormulaC14H22N2O2S3
Molecular Weight346.54 g/mol
Exact Mass346.08
IUPAC Namemethyl N-(benzenesulfonyl)-N'-(2-tert-butylsulfanylethyl)carbamimidothioate
SMILESCS/C(=N\CCSC(C)(C)C)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H22N2O2S3/c1-14(2,3)20-11-10-15-13(19-4)16-21(17,18)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3,(H,15,16)
InChIKeyBWMYHZMJUBGVNI-UHFFFAOYSA-N
XLogP3.22
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze methyl N-(benzenesulfonyl)-N'-(2-tert-butylsulfanylethyl)carbamimidothioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-(benzenesulfonyl)-N'-(2-tert-butylsulfanylethyl)carbamimidothioate?
The IUPAC name of methyl N-(benzenesulfonyl)-N'-(2-tert-butylsulfanylethyl)carbamimidothioate (CID 2805175) is methyl N-(benzenesulfonyl)-N'-(2-tert-butylsulfanylethyl)carbamimidothioate.
What is the SMILES notation for methyl N-(benzenesulfonyl)-N'-(2-tert-butylsulfanylethyl)carbamimidothioate?
The canonical SMILES for methyl N-(benzenesulfonyl)-N'-(2-tert-butylsulfanylethyl)carbamimidothioate is CS/C(=N\CCSC(C)(C)C)NS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl N-(benzenesulfonyl)-N'-(2-tert-butylsulfanylethyl)carbamimidothioate?
The InChIKey is BWMYHZMJUBGVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S3/c1-14(2,3)20-11-10-15-13(19-4)16-21(17,18)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3,(H,15,16).
What are the key properties of methyl N-(benzenesulfonyl)-N'-(2-tert-butylsulfanylethyl)carbamimidothioate?
methyl N-(benzenesulfonyl)-N'-(2-tert-butylsulfanylethyl)carbamimidothioate has a molecular weight of 346.54 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(benzenesulfonyl)-N'-(2-tert-butylsulfanylethyl)carbamimidothioate is sourced from PubChem (CID 2805175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).