2-(4-methylphenyl)sulfonylethyl carbamimidothioate bromide

C10H14BrN2O2S2- — CID 53347552

IUPAC2-(4-methylphenyl)sulfonylethyl carbamimidothioate bromide
SMILES[Br-].[H]/N=C(\N)SCCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H14N2O2S2.BrH/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);1H/p-1
InChIKeyNNYJPYPQEDERLZ-UHFFFAOYSA-M
MW338.27 g/mol
LogP-1.60
Rot. Bonds4

About 2-(4-methylphenyl)sulfonylethyl carbamimidothioate bromide

2-(4-methylphenyl)sulfonylethyl carbamimidothioate bromide (PubChem CID 53347552) has the molecular formula C10H14BrN2O2S2- and a molecular weight of 338.27 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylethyl carbamimidothioate bromide.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylethyl carbamimidothioate bromide
PubChem CID53347552
Molecular FormulaC10H14BrN2O2S2-
Molecular Weight338.27 g/mol
Exact Mass336.97
IUPAC Name2-(4-methylphenyl)sulfonylethyl carbamimidothioate bromide
SMILES[Br-].[H]/N=C(\N)SCCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H14N2O2S2.BrH/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);1H/p-1
InChIKeyNNYJPYPQEDERLZ-UHFFFAOYSA-M
XLogP-1.60
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 5-1.60
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
CID 3105261
2-methylsulfonylethyl carbamimidothioate
CID 3799956
1-(2-tert-butylsulfanylethylsulfonyl)-4-methylbenzene
CID 71325415
2-(1-phenylethylsulfonyl)ethyl carbamimidothioate
CID 3105260
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
2-(4-methylphenyl)sulfonylethanesulfonic acid
CID 21412922
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
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
4-[2-(4-methylphenoxy)ethylsulfonyl]aniline
CID 39398000

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylethyl carbamimidothioate bromide?
The IUPAC name of 2-(4-methylphenyl)sulfonylethyl carbamimidothioate bromide (CID 53347552) is 2-(4-methylphenyl)sulfonylethyl carbamimidothioate bromide.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylethyl carbamimidothioate bromide?
The canonical SMILES for 2-(4-methylphenyl)sulfonylethyl carbamimidothioate bromide is [Br-].[H]/N=C(\N)SCCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonylethyl carbamimidothioate bromide?
The InChIKey is NNYJPYPQEDERLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14N2O2S2.BrH/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);1H/p-1.
What are the key properties of 2-(4-methylphenyl)sulfonylethyl carbamimidothioate bromide?
2-(4-methylphenyl)sulfonylethyl carbamimidothioate bromide has a molecular weight of 338.27 g/mol, XLogP of -1.60, 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 bromide is sourced from PubChem (CID 53347552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).