methyl N-(4-methylphenyl)sulfonyl-N'-propan-2-ylcarbamimidothioate

C12H18N2O2S2 — CID 134088049

IUPACmethyl N-(4-methylphenyl)sulfonyl-N'-propan-2-ylcarbamimidothioate
SMILESCS/C(=N\C(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H18N2O2S2/c1-9(2)13-12(17-4)14-18(15,16)11-7-5-10(3)6-8-11/h5-9H,1-4H3,(H,13,14)
InChIKeyOIBKQMUTVYRDQG-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.40
Rot. Bonds3

About methyl N-(4-methylphenyl)sulfonyl-N'-propan-2-ylcarbamimidothioate

methyl N-(4-methylphenyl)sulfonyl-N'-propan-2-ylcarbamimidothioate (PubChem CID 134088049) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is methyl N-(4-methylphenyl)sulfonyl-N'-propan-2-ylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-(4-methylphenyl)sulfonyl-N'-propan-2-ylcarbamimidothioate
PubChem CID134088049
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Namemethyl N-(4-methylphenyl)sulfonyl-N'-propan-2-ylcarbamimidothioate
SMILESCS/C(=N\C(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H18N2O2S2/c1-9(2)13-12(17-4)14-18(15,16)11-7-5-10(3)6-8-11/h5-9H,1-4H3,(H,13,14)
InChIKeyOIBKQMUTVYRDQG-UHFFFAOYSA-N
XLogP2.40
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-[(4-methylphenyl)sulfonyl]-2-(methylthio)-4,5-dihydro-1H-imidazole
CID 731318
p-Toluenesulfonamide, N-sec-butyl-
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methyl N-(benzenesulfonyl)-N'-cyclohexylcarbamimidothioate
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4-methyl-N-{2-[(methylsulfonyl)amino]propyl}benzenesulfonamide
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1-(Diaminomethylidene)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydrochloride
CID 137652445
N-(5-Isopropyl-1,4,5,6-tetrahydro-[1,3,5]triazin-2-yl)-4-methyl-benzenesulfonamide
CID 6496908
1-(Diaminomethylidene)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 115280244
4-methyl-N-pentan-3-ylbenzenesulfonamide
CID 3819694
N-(2-aminopropyl)-4-methylbenzenesulfonamide
CID 16481884
Methyl N'-tosylcarbamimidothioate
CID 6850931
Carbamimidothioic acid, N-cyclohexyl-N'-((4-methylphenyl)sulfonyl)-, methyl ester
CID 120859

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-methylphenyl)sulfonyl-N'-propan-2-ylcarbamimidothioate?
The IUPAC name of methyl N-(4-methylphenyl)sulfonyl-N'-propan-2-ylcarbamimidothioate (CID 134088049) is methyl N-(4-methylphenyl)sulfonyl-N'-propan-2-ylcarbamimidothioate.
What is the SMILES notation for methyl N-(4-methylphenyl)sulfonyl-N'-propan-2-ylcarbamimidothioate?
The canonical SMILES for methyl N-(4-methylphenyl)sulfonyl-N'-propan-2-ylcarbamimidothioate is CS/C(=N\C(C)C)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl N-(4-methylphenyl)sulfonyl-N'-propan-2-ylcarbamimidothioate?
The InChIKey is OIBKQMUTVYRDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-9(2)13-12(17-4)14-18(15,16)11-7-5-10(3)6-8-11/h5-9H,1-4H3,(H,13,14).
What are the key properties of methyl N-(4-methylphenyl)sulfonyl-N'-propan-2-ylcarbamimidothioate?
methyl N-(4-methylphenyl)sulfonyl-N'-propan-2-ylcarbamimidothioate has a molecular weight of 286.42 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-methylphenyl)sulfonyl-N'-propan-2-ylcarbamimidothioate is sourced from PubChem (CID 134088049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).