methyl N-(4-cyanophenyl)-N'-methylsulfonylcarbamimidothioate

C10H11N3O2S2 — CID 19855123

IUPACmethyl N-(4-cyanophenyl)-N'-methylsulfonylcarbamimidothioate
SMILESCS/C(=N/S(C)(=O)=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C10H11N3O2S2/c1-16-10(13-17(2,14)15)12-9-5-3-8(7-11)4-6-9/h3-6H,1-2H3,(H,12,13)
InChIKeyYLPSKZMRQOZRKR-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.65
Rot. Bonds2

About methyl N-(4-cyanophenyl)-N'-methylsulfonylcarbamimidothioate

methyl N-(4-cyanophenyl)-N'-methylsulfonylcarbamimidothioate (PubChem CID 19855123) has the molecular formula C10H11N3O2S2 and a molecular weight of 269.35 g/mol. Its IUPAC name is methyl N-(4-cyanophenyl)-N'-methylsulfonylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-(4-cyanophenyl)-N'-methylsulfonylcarbamimidothioate
PubChem CID19855123
Molecular FormulaC10H11N3O2S2
Molecular Weight269.35 g/mol
Exact Mass269.03
IUPAC Namemethyl N-(4-cyanophenyl)-N'-methylsulfonylcarbamimidothioate
SMILESCS/C(=N/S(C)(=O)=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C10H11N3O2S2/c1-16-10(13-17(2,14)15)12-9-5-3-8(7-11)4-6-9/h3-6H,1-2H3,(H,12,13)
InChIKeyYLPSKZMRQOZRKR-UHFFFAOYSA-N
XLogP1.65
TPSA82.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.65
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

methyl N-(4-cyanophenyl)-N'-(4-methylphenyl)carbamimidothioate
CID 19855134
N-[4-[[4-[(4-cyanophenyl)diazenyl]phenyl]diazenyl]phenyl]acetamide
CID 126494635
(4-cyanophenyl)sulfamic acid
CID 15847253
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
N-(4-cyanophenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771370
N-(4-cyanophenyl)-2,2-dimethylpropanamide
CID 4927441
2-[butan-2-yl(methylsulfonyl)amino]-N-(4-cyanophenyl)acetamide
CID 113148818
N-(4-cyanophenyl)-4-(2-methylsulfonylethylsulfanyl)butanamide
CID 63658851
N-(4-cyanophenyl)-1-methylsulfonylazetidine-3-carboxamide
CID 90513246
(1E)-1-tert-butylsulfonyl-N-(4-cyanoanilino)methanimidoyl cyanide
CID 6371056
N-(4-cyanophenyl)-2-[(4-cyanophenyl)sulfamoyl]acetamide
CID 138582531
N-(4-cyanophenyl)prop-2-ynamide
CID 131045774

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-cyanophenyl)-N'-methylsulfonylcarbamimidothioate?
The IUPAC name of methyl N-(4-cyanophenyl)-N'-methylsulfonylcarbamimidothioate (CID 19855123) is methyl N-(4-cyanophenyl)-N'-methylsulfonylcarbamimidothioate.
What is the SMILES notation for methyl N-(4-cyanophenyl)-N'-methylsulfonylcarbamimidothioate?
The canonical SMILES for methyl N-(4-cyanophenyl)-N'-methylsulfonylcarbamimidothioate is CS/C(=N/S(C)(=O)=O)Nc1ccc(C#N)cc1.
What is the InChIKey of methyl N-(4-cyanophenyl)-N'-methylsulfonylcarbamimidothioate?
The InChIKey is YLPSKZMRQOZRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S2/c1-16-10(13-17(2,14)15)12-9-5-3-8(7-11)4-6-9/h3-6H,1-2H3,(H,12,13).
What are the key properties of methyl N-(4-cyanophenyl)-N'-methylsulfonylcarbamimidothioate?
methyl N-(4-cyanophenyl)-N'-methylsulfonylcarbamimidothioate has a molecular weight of 269.35 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-cyanophenyl)-N'-methylsulfonylcarbamimidothioate is sourced from PubChem (CID 19855123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).