[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl] methanimidothioate

C9H11N3O2S2 — CID 143880078

IUPAC[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl] methanimidothioate
SMILES[H]/N=C/S/C(N)=N\S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C9H11N3O2S2/c1-7-2-4-8(5-3-7)16(13,14)12-9(11)15-6-10/h2-6,10H,1H3,(H2,11,12)/b10-6+
InChIKeyPMJHSJLDFITEJU-UXBLZVDNSA-N
MW257.34 g/mol
LogP1.34
Rot. Bonds3

About [(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl] methanimidothioate

[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl] methanimidothioate (PubChem CID 143880078) has the molecular formula C9H11N3O2S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is [(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl] methanimidothioate.

Molecular Properties

Compound Name[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl] methanimidothioate
PubChem CID143880078
Molecular FormulaC9H11N3O2S2
Molecular Weight257.34 g/mol
Exact Mass257.03
IUPAC Name[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl] methanimidothioate
SMILES[H]/N=C/S/C(N)=N\S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C9H11N3O2S2/c1-7-2-4-8(5-3-7)16(13,14)12-9(11)15-6-10/h2-6,10H,1H3,(H2,11,12)/b10-6+
InChIKeyPMJHSJLDFITEJU-UXBLZVDNSA-N
XLogP1.34
TPSA96.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.34
H-Bond Donors ≤ 52
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-methylphenyl)sulfonylcarbamimidothioate
CID 5368528
2,2-dimethyl-N'-(4-methylphenyl)sulfonylpropanimidamide
CID 73166022
3-hydroxy-3-methyl-N'-(4-methylphenyl)sulfonylbutanimidamide
CID 158662021
1-(dihydroxyamino)-2-(4-methylphenyl)sulfonylguanidine
CID 4610108
(N'-methylcarbamimidoyl) methanimidothioate
CID 89101765
N'-(4-methylphenyl)sulfonyl-4-phenylbenzenecarboximidamide
CID 171485898
1-methyl-2-(4-methylphenyl)sulfonyl-1-phenylguanidine
CID 67176300
1-(4-methylphenyl)sulfonylethenamine
CID 57364782
methyl (E)-N-(4-methylphenyl)sulfonylbenzenecarboximidothioate
CID 5408818
ethyl (2E)-2-(4-methylphenyl)sulfonyliminoacetate
CID 10923109
dimethyl (1Z,4Z)-1-N,4-N-bis-(4-methylphenyl)sulfonylpiperazine-1,4-dicarboximidothioate
CID 14981602
(NE)-N-[(E)-but-2-enylidene]-4-methylbenzenesulfonamide
CID 177419048

Frequently Asked Questions

What is the IUPAC name of [(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl] methanimidothioate?
The IUPAC name of [(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl] methanimidothioate (CID 143880078) is [(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl] methanimidothioate.
What is the SMILES notation for [(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl] methanimidothioate?
The canonical SMILES for [(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl] methanimidothioate is [H]/N=C/S/C(N)=N\S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl] methanimidothioate?
The InChIKey is PMJHSJLDFITEJU-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H11N3O2S2/c1-7-2-4-8(5-3-7)16(13,14)12-9(11)15-6-10/h2-6,10H,1H3,(H2,11,12)/b10-6+.
What are the key properties of [(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl] methanimidothioate?
[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl] methanimidothioate has a molecular weight of 257.34 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl] methanimidothioate is sourced from PubChem (CID 143880078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).