methyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate

C16H16N4O3S2 — CID 169362386

IUPACmethyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate
SMILESCOc1cccc(NS(=O)(=O)c2ccc(/N=C(/NC#N)SC)cc2)c1
InChIInChI=1S/C16H16N4O3S2/c1-23-14-5-3-4-13(10-14)20-25(21,22)15-8-6-12(7-9-15)19-16(24-2)18-11-17/h3-10,20H,1-2H3,(H,18,19)
InChIKeyXQBKWEHTZLRPTK-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.92
Rot. Bonds5

About methyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate

methyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate (PubChem CID 169362386) has the molecular formula C16H16N4O3S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate
PubChem CID169362386
Molecular FormulaC16H16N4O3S2
Molecular Weight376.46 g/mol
Exact Mass376.07
IUPAC Namemethyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate
SMILESCOc1cccc(NS(=O)(=O)c2ccc(/N=C(/NC#N)SC)cc2)c1
InChIInChI=1S/C16H16N4O3S2/c1-23-14-5-3-4-13(10-14)20-25(21,22)15-8-6-12(7-9-15)19-16(24-2)18-11-17/h3-10,20H,1-2H3,(H,18,19)
InChIKeyXQBKWEHTZLRPTK-UHFFFAOYSA-N
XLogP2.92
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate
CID 169362380
4-(cyanomethyl)-N-(3-methoxyphenyl)benzenesulfonamide
CID 79185383
4-(2,2-dicyanoethenylamino)-N-(3-methoxyphenyl)benzenesulfonamide
CID 168543230
methyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate
CID 169364307
4-chloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 819759
methyl N-cyano-N'-[3-fluoro-4-(3-methoxyphenoxy)phenyl]carbamimidothioate
CID 169363732
3-cyano-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 171134272
methyl N-cyano-N'-[3-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate
CID 169361167
methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 169361287
2-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]acetic acid
CID 69449790
methyl N-cyano-N'-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]carbamimidothioate
CID 169364205
3,4-dichloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 7745694

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate (CID 169362386) is methyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate is COc1cccc(NS(=O)(=O)c2ccc(/N=C(/NC#N)SC)cc2)c1.
What is the InChIKey of methyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate?
The InChIKey is XQBKWEHTZLRPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S2/c1-23-14-5-3-4-13(10-14)20-25(21,22)15-8-6-12(7-9-15)19-16(24-2)18-11-17/h3-10,20H,1-2H3,(H,18,19).
What are the key properties of methyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate?
methyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate has a molecular weight of 376.46 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate is sourced from PubChem (CID 169362386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).