2-(4-methylphenyl)sulfonylethyl carbamimidothioate

C10H14N2O2S2 — CID 3105261

IUPAC2-(4-methylphenyl)sulfonylethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H14N2O2S2/c1-8-2-4-9(5-3-8)16(13,14)7-6-15-10(11)12/h2-5H,6-7H2,1H3,(H3,11,12)
InChIKeyMOQNFCMCORWEQJ-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.40
Rot. Bonds4

About 2-(4-methylphenyl)sulfonylethyl carbamimidothioate

2-(4-methylphenyl)sulfonylethyl carbamimidothioate (PubChem CID 3105261) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylethyl carbamimidothioate.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylethyl carbamimidothioate
PubChem CID3105261
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC Name2-(4-methylphenyl)sulfonylethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H14N2O2S2/c1-8-2-4-9(5-3-8)16(13,14)7-6-15-10(11)12/h2-5H,6-7H2,1H3,(H3,11,12)
InChIKeyMOQNFCMCORWEQJ-UHFFFAOYSA-N
XLogP1.40
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.40
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

2-(4-methylphenyl)sulfonylethyl carbamimidothioate bromide
CID 53347552
2-methylsulfonylethyl carbamimidothioate
CID 3799956
1-(2-tert-butylsulfanylethylsulfonyl)-4-methylbenzene
CID 71325415
2-(1-phenylethylsulfonyl)ethyl carbamimidothioate
CID 3105260
2-(4-methylphenyl)sulfonylethanesulfonic acid
CID 21412922
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid
CID 21412919
1-[2-(4-chlorophenyl)sulfanylethylsulfonyl]-4-methylbenzene
CID 2818837
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] carbamimidothioate
CID 36521631
2-(4-methylphenyl)sulfonylethyl carbonochloridate
CID 14310587

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylethyl carbamimidothioate?
The IUPAC name of 2-(4-methylphenyl)sulfonylethyl carbamimidothioate (CID 3105261) is 2-(4-methylphenyl)sulfonylethyl carbamimidothioate.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylethyl carbamimidothioate?
The canonical SMILES for 2-(4-methylphenyl)sulfonylethyl carbamimidothioate is [H]/N=C(\N)SCCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonylethyl carbamimidothioate?
The InChIKey is MOQNFCMCORWEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S2/c1-8-2-4-9(5-3-8)16(13,14)7-6-15-10(11)12/h2-5H,6-7H2,1H3,(H3,11,12).
What are the key properties of 2-(4-methylphenyl)sulfonylethyl carbamimidothioate?
2-(4-methylphenyl)sulfonylethyl carbamimidothioate has a molecular weight of 258.37 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonylethyl carbamimidothioate is sourced from PubChem (CID 3105261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).