methyl N'-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamimidothioate

C15H15N3O2S2 — CID 44724565

IUPACmethyl N'-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamimidothioate
SMILESCS/C(N)=N\C(=N\S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C15H15N3O2S2/c1-21-15(16)17-14(12-8-4-2-5-9-12)18-22(19,20)13-10-6-3-7-11-13/h2-11H,1H3,(H2,16,17,18)
InChIKeyBBKCSEXVLIEUBM-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.50
Rot. Bonds3

About methyl N'-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamimidothioate

methyl N'-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamimidothioate (PubChem CID 44724565) has the molecular formula C15H15N3O2S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is methyl N'-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamimidothioate
PubChem CID44724565
Molecular FormulaC15H15N3O2S2
Molecular Weight333.44 g/mol
Exact Mass333.06
IUPAC Namemethyl N'-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamimidothioate
SMILESCS/C(N)=N\C(=N\S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C15H15N3O2S2/c1-21-15(16)17-14(12-8-4-2-5-9-12)18-22(19,20)13-10-6-3-7-11-13/h2-11H,1H3,(H2,16,17,18)
InChIKeyBBKCSEXVLIEUBM-UHFFFAOYSA-N
XLogP2.50
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.50
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

4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 2303263
propan-2-yl N-[(E)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-1-methylsulfanylmethanimidate
CID 6851130
N'-(benzenesulfonyl)ethanimidamide
CID 3716690
methyl N'-(4-methylphenyl)sulfonylcarbamimidothioate
CID 5368528
methyl (E)-N-(4-methylphenyl)sulfonylbenzenecarboximidothioate
CID 5408818
N'-(benzenesulfonyl)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
CID 6075577
methyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate
CID 56625383
methyl (Z)-N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate
CID 5414602
methyl N-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]-1-propan-2-ylsulfanylmethanimidate
CID 6851656
N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide
CID 75408906
ethyl N-(benzenesulfonyl)benzenecarboximidate
CID 21203329
N'-(benzenesulfonyl)-2,2,2-trichloroethanimidamide
CID 34555254

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamimidothioate?
The IUPAC name of methyl N'-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamimidothioate (CID 44724565) is methyl N'-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamimidothioate?
The canonical SMILES for methyl N'-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamimidothioate is CS/C(N)=N\C(=N\S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N'-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamimidothioate?
The InChIKey is BBKCSEXVLIEUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S2/c1-21-15(16)17-14(12-8-4-2-5-9-12)18-22(19,20)13-10-6-3-7-11-13/h2-11H,1H3,(H2,16,17,18).
What are the key properties of methyl N'-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamimidothioate?
methyl N'-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamimidothioate has a molecular weight of 333.44 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamimidothioate is sourced from PubChem (CID 44724565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).