1-methyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea

C11H14N2O2S2 — CID 131878447

IUPAC1-methyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea
SMILESCNC(=S)NS(=O)(=O)C=Cc1ccc(C)cc1
InChIInChI=1S/C11H14N2O2S2/c1-9-3-5-10(6-4-9)7-8-17(14,15)13-11(16)12-2/h3-8H,1-2H3,(H2,12,13,16)
InChIKeyCAJOIGBNEHBCSV-UHFFFAOYSA-N
MW270.38 g/mol
LogP1.39
Rot. Bonds3

About 1-methyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea

1-methyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea (PubChem CID 131878447) has the molecular formula C11H14N2O2S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-methyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea
PubChem CID131878447
Molecular FormulaC11H14N2O2S2
Molecular Weight270.38 g/mol
Exact Mass270.05
IUPAC Name1-methyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea
SMILESCNC(=S)NS(=O)(=O)C=Cc1ccc(C)cc1
InChIInChI=1S/C11H14N2O2S2/c1-9-3-5-10(6-4-9)7-8-17(14,15)13-11(16)12-2/h3-8H,1-2H3,(H2,12,13,16)
InChIKeyCAJOIGBNEHBCSV-UHFFFAOYSA-N
XLogP1.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea
CID 131878448
methyl N'-methyl-N-[2-(4-methylphenyl)ethenylsulfonyl]carbamimidothioate
CID 131878560
1-ethyl-3-[(E)-2-phenylethenyl]sulfonylthiourea
CID 121224456
5-methyl-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]benzoic acid
CID 51125949
(E)-N-(2,6-difluorophenyl)-2-(4-methylphenyl)ethenesulfonamide
CID 60532924
3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 7995029
2-[4-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]piperidin-1-yl]acetamide
CID 56797547
N-(2-fluorophenyl)-2-(4-methylphenyl)ethenesulfonamide
CID 47148674
(E)-N-(2-cyclopropyl-2-hydroxypropyl)-2-(4-methylphenyl)ethenesulfonamide
CID 71796732
N-methyl-4-[3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoylamino]benzamide
CID 9158616
1-[(E)-2-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylethenyl]-4-methylbenzene
CID 14929190
(E)-2-(4-methylphenyl)-N-[4-(pyridin-4-ylmethyl)phenyl]ethenesulfonamide
CID 90481148

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea?
The IUPAC name of 1-methyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea (CID 131878447) is 1-methyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea is CNC(=S)NS(=O)(=O)C=Cc1ccc(C)cc1.
What is the InChIKey of 1-methyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea?
The InChIKey is CAJOIGBNEHBCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S2/c1-9-3-5-10(6-4-9)7-8-17(14,15)13-11(16)12-2/h3-8H,1-2H3,(H2,12,13,16).
What are the key properties of 1-methyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea?
1-methyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea has a molecular weight of 270.38 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea is sourced from PubChem (CID 131878447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).