methyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate

C16H16N4O2S2 — CID 169364307

IUPACmethyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(S(=O)(=O)NCc2ccccc2)cc1)NC#N
InChIInChI=1S/C16H16N4O2S2/c1-23-16(18-12-17)20-14-7-9-15(10-8-14)24(21,22)19-11-13-5-3-2-4-6-13/h2-10,19H,11H2,1H3,(H,18,20)
InChIKeyALBZKSYUZFWOQJ-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.59
Rot. Bonds5

About methyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate

methyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate (PubChem CID 169364307) has the molecular formula C16H16N4O2S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is methyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate
PubChem CID169364307
Molecular FormulaC16H16N4O2S2
Molecular Weight360.46 g/mol
Exact Mass360.07
IUPAC Namemethyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(S(=O)(=O)NCc2ccccc2)cc1)NC#N
InChIInChI=1S/C16H16N4O2S2/c1-23-16(18-12-17)20-14-7-9-15(10-8-14)24(21,22)19-11-13-5-3-2-4-6-13/h2-10,19H,11H2,1H3,(H,18,20)
InChIKeyALBZKSYUZFWOQJ-UHFFFAOYSA-N
XLogP2.59
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate
CID 169362380
methyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate
CID 169362386
methyl N-cyano-N'-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]carbamimidothioate
CID 169364205
methyl N'-[4-(benzenesulfonyl)-3-chlorophenyl]-N-cyanocarbamimidothioate
CID 90303092
4-(benzylsulfamoyl)benzoate
CID 4743721
4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
CID 169363188
methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate
CID 169361473
4-(aminomethyl)-N-benzylbenzenesulfonamide;hydrochloride
CID 22051273
N-benzyl-4-fluorobenzenesulfonamide
CID 835474
2-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenoxy]ethyl-trimethylazanium
CID 169364136
methyl N-cyano-N'-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]carbamimidothioate
CID 169361341
N-benzyl-4-methoxybenzenesulfonamide
CID 741351

Frequently Asked Questions

What is the IUPAC name of methyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate (CID 169364307) is methyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1ccc(S(=O)(=O)NCc2ccccc2)cc1)NC#N.
What is the InChIKey of methyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is ALBZKSYUZFWOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S2/c1-23-16(18-12-17)20-14-7-9-15(10-8-14)24(21,22)19-11-13-5-3-2-4-6-13/h2-10,19H,11H2,1H3,(H,18,20).
What are the key properties of methyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 360.46 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169364307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).