methyl N'-methyl-N-[2-(4-methylphenyl)ethenylsulfonyl]carbamimidothioate

C12H16N2O2S2 — CID 131878560

IUPACmethyl N'-methyl-N-[2-(4-methylphenyl)ethenylsulfonyl]carbamimidothioate
SMILESC/N=C(/NS(=O)(=O)C=Cc1ccc(C)cc1)SC
InChIInChI=1S/C12H16N2O2S2/c1-10-4-6-11(7-5-10)8-9-18(15,16)14-12(13-2)17-3/h4-9H,1-3H3,(H,13,14)
InChIKeyGTWYIXHVUQVTAK-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.23
Rot. Bonds3

About methyl N'-methyl-N-[2-(4-methylphenyl)ethenylsulfonyl]carbamimidothioate

methyl N'-methyl-N-[2-(4-methylphenyl)ethenylsulfonyl]carbamimidothioate (PubChem CID 131878560) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is methyl N'-methyl-N-[2-(4-methylphenyl)ethenylsulfonyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-methyl-N-[2-(4-methylphenyl)ethenylsulfonyl]carbamimidothioate
PubChem CID131878560
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Namemethyl N'-methyl-N-[2-(4-methylphenyl)ethenylsulfonyl]carbamimidothioate
SMILESC/N=C(/NS(=O)(=O)C=Cc1ccc(C)cc1)SC
InChIInChI=1S/C12H16N2O2S2/c1-10-4-6-11(7-5-10)8-9-18(15,16)14-12(13-2)17-3/h4-9H,1-3H3,(H,13,14)
InChIKeyGTWYIXHVUQVTAK-UHFFFAOYSA-N
XLogP2.23
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.23
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

1-methyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea
CID 131878447
1-ethyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea
CID 131878448
(E)-2-(4-methylphenyl)-N-(3-methylsulfanylphenyl)ethenesulfonamide
CID 90481144
N-[(E)-2-(3,4-dichlorophenyl)ethenyl]sulfonyl-N'-methylethanimidamide
CID 23469531
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
N-(2-fluorophenyl)-2-(4-methylphenyl)ethenesulfonamide
CID 47148674
(E)-N-(2-cyclopropyl-2-hydroxypropyl)-2-(4-methylphenyl)ethenesulfonamide
CID 71796732
1-[(E)-2-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylethenyl]-4-methylbenzene
CID 14929190
(E)-N-(3-fluoro-2-methylphenyl)-2-(4-methylphenyl)ethenesulfonamide
CID 90481130
4-methyl-N'-[(E)-2-phenylethenyl]sulfonylbenzenesulfonohydrazide
CID 8500656

Frequently Asked Questions

What is the IUPAC name of methyl N'-methyl-N-[2-(4-methylphenyl)ethenylsulfonyl]carbamimidothioate?
The IUPAC name of methyl N'-methyl-N-[2-(4-methylphenyl)ethenylsulfonyl]carbamimidothioate (CID 131878560) is methyl N'-methyl-N-[2-(4-methylphenyl)ethenylsulfonyl]carbamimidothioate.
What is the SMILES notation for methyl N'-methyl-N-[2-(4-methylphenyl)ethenylsulfonyl]carbamimidothioate?
The canonical SMILES for methyl N'-methyl-N-[2-(4-methylphenyl)ethenylsulfonyl]carbamimidothioate is C/N=C(/NS(=O)(=O)C=Cc1ccc(C)cc1)SC.
What is the InChIKey of methyl N'-methyl-N-[2-(4-methylphenyl)ethenylsulfonyl]carbamimidothioate?
The InChIKey is GTWYIXHVUQVTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-10-4-6-11(7-5-10)8-9-18(15,16)14-12(13-2)17-3/h4-9H,1-3H3,(H,13,14).
What are the key properties of methyl N'-methyl-N-[2-(4-methylphenyl)ethenylsulfonyl]carbamimidothioate?
methyl N'-methyl-N-[2-(4-methylphenyl)ethenylsulfonyl]carbamimidothioate has a molecular weight of 284.41 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-methyl-N-[2-(4-methylphenyl)ethenylsulfonyl]carbamimidothioate is sourced from PubChem (CID 131878560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).