methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate

C16H16N4O2S2 — CID 169362380

IUPACmethyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1)NC#N
InChIInChI=1S/C16H16N4O2S2/c1-12-3-9-15(10-4-12)24(21,22)20-14-7-5-13(6-8-14)19-16(23-2)18-11-17/h3-10,20H,1-2H3,(H,18,19)
InChIKeyIPXHEZLJJIMOGV-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.22
Rot. Bonds4

About methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate

methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate (PubChem CID 169362380) has the molecular formula C16H16N4O2S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate
PubChem CID169362380
Molecular FormulaC16H16N4O2S2
Molecular Weight360.46 g/mol
Exact Mass360.07
IUPAC Namemethyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1)NC#N
InChIInChI=1S/C16H16N4O2S2/c1-12-3-9-15(10-4-12)24(21,22)20-14-7-5-13(6-8-14)19-16(23-2)18-11-17/h3-10,20H,1-2H3,(H,18,19)
InChIKeyIPXHEZLJJIMOGV-UHFFFAOYSA-N
XLogP3.22
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.22
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'}

Analyze methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate with MolForge

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Related Compounds

methyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate
CID 169362386
methyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate
CID 169364307
4-[4-[(4-methylphenyl)sulfonylamino]phenyl]imino-4-oxidobut-2-enoate
CID 4748967
methyl N-cyano-N'-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]carbamimidothioate
CID 169364205
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
methyl N-cyano-N'-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]carbamimidothioate
CID 169363183
methyl N-(4-cyanophenyl)-N'-(4-methylphenyl)carbamimidothioate
CID 19855134
4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
CID 169363188
methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate
CID 169361473
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-nitroguanidine
CID 3761015
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N-cyano-N'-[4-[4-(pentanoylamino)phenyl]phenyl]carbamimidothioate
CID 118636371

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate (CID 169362380) is methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate is CS/C(=N\c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate?
The InChIKey is IPXHEZLJJIMOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S2/c1-12-3-9-15(10-4-12)24(21,22)20-14-7-5-13(6-8-14)19-16(23-2)18-11-17/h3-10,20H,1-2H3,(H,18,19).
What are the key properties of methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate?
methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate has a molecular weight of 360.46 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate is sourced from PubChem (CID 169362380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).