methyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate

C14H14N2O2S2 — CID 56625383

IUPACmethyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate
SMILESCSC(=NS(=O)(=O)c1ccccc1)Nc1ccccc1
InChIInChI=1S/C14H14N2O2S2/c1-19-14(15-12-8-4-2-5-9-12)16-20(17,18)13-10-6-3-7-11-13/h2-11H,1H3,(H,15,16)
InChIKeyMHSKPUNWRHBUNI-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.21
Rot. Bonds3

About methyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate

methyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate (PubChem CID 56625383) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate
PubChem CID56625383
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC Namemethyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate
SMILESCSC(=NS(=O)(=O)c1ccccc1)Nc1ccccc1
InChIInChI=1S/C14H14N2O2S2/c1-19-14(15-12-8-4-2-5-9-12)16-20(17,18)13-10-6-3-7-11-13/h2-11H,1H3,(H,15,16)
InChIKeyMHSKPUNWRHBUNI-UHFFFAOYSA-N
XLogP3.21
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-(benzenesulfonyl)-N-(4-chlorophenyl)carbamimidothioate
CID 10712227
methyl N'-(benzenesulfonyl)-N-(3-chlorophenyl)carbamimidothioate
CID 19855089
methyl N'-(benzenesulfonyl)-N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamimidothioate
CID 54598625
N'-(benzenesulfonyl)-2,2,2-trifluoro-N-phenylethanimidamide
CID 2136050
N'-(benzenesulfonyl)-4-fluoro-N-phenylbenzenecarboximidamide
CID 2177177
N'-(benzenesulfonyl)ethanimidamide
CID 3716690
N'-(benzenesulfonyl)-N-(4-chlorophenyl)benzenecarboximidamide
CID 6387422
N'-(benzenesulfonyl)-N-(4-iodophenyl)benzenecarboximidamide
CID 4704503
2-methyl-N'-(4-methylphenyl)sulfonyl-N-phenylbenzenecarboximidamide
CID 4030330
methyl N'-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamimidothioate
CID 44724565
methyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N'-(2-phenylphenyl)sulfonylcarbamimidothioate
CID 13422025
methyl N'-[(3S,4S)-4-[[anilino(methylsulfanyl)methylidene]amino]-1,1-dioxothiolan-3-yl]-N-phenylcarbamimidothioate
CID 133269458

Frequently Asked Questions

What is the IUPAC name of methyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate?
The IUPAC name of methyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate (CID 56625383) is methyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate.
What is the SMILES notation for methyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate?
The canonical SMILES for methyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate is CSC(=NS(=O)(=O)c1ccccc1)Nc1ccccc1.
What is the InChIKey of methyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate?
The InChIKey is MHSKPUNWRHBUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c1-19-14(15-12-8-4-2-5-9-12)16-20(17,18)13-10-6-3-7-11-13/h2-11H,1H3,(H,15,16).
What are the key properties of methyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate?
methyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate has a molecular weight of 306.41 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate is sourced from PubChem (CID 56625383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).