methyl N-cyano-N'-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]carbamimidothioate

C15H13N5O4S2 — CID 169364205

IUPACmethyl N-cyano-N'-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(S(=O)(=O)NC(=O)c2ccc[n+]([O-])c2)cc1)NC#N
InChIInChI=1S/C15H13N5O4S2/c1-25-15(17-10-16)18-12-4-6-13(7-5-12)26(23,24)19-14(21)11-3-2-8-20(22)9-11/h2-9H,1H3,(H,17,18)(H,19,21)
InChIKeyGPGSWPHGIDYCCS-UHFFFAOYSA-N
MW391.43 g/mol
LogP0.86
Rot. Bonds4

About methyl N-cyano-N'-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]carbamimidothioate

methyl N-cyano-N'-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]carbamimidothioate (PubChem CID 169364205) has the molecular formula C15H13N5O4S2 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]carbamimidothioate
PubChem CID169364205
Molecular FormulaC15H13N5O4S2
Molecular Weight391.43 g/mol
Exact Mass391.04
IUPAC Namemethyl N-cyano-N'-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(S(=O)(=O)NC(=O)c2ccc[n+]([O-])c2)cc1)NC#N
InChIInChI=1S/C15H13N5O4S2/c1-25-15(17-10-16)18-12-4-6-13(7-5-12)26(23,24)19-14(21)11-3-2-8-20(22)9-11/h2-9H,1H3,(H,17,18)(H,19,21)
InChIKeyGPGSWPHGIDYCCS-UHFFFAOYSA-N
XLogP0.86
TPSA138.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Related Compounds

methyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate
CID 169364307
methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate
CID 169362380
N-[4-(carbamothioylamino)phenyl]sulfonyl-1-oxidopyridin-1-ium-3-carboxamide
CID 169359557
methyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate
CID 169362386
methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate
CID 169362561
methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169362660
4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
CID 169363188
methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate
CID 169363160
methyl N'-[4-(benzenesulfonyl)-3-chlorophenyl]-N-cyanocarbamimidothioate
CID 90303092
methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate
CID 169361473
N'-methyl-1-oxidopyridin-1-ium-3-carbohydrazide
CID 95931565
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]carbamimidothioate (CID 169364205) is methyl N-cyano-N'-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]carbamimidothioate is CS/C(=N\c1ccc(S(=O)(=O)NC(=O)c2ccc[n+]([O-])c2)cc1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]carbamimidothioate?
The InChIKey is GPGSWPHGIDYCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4S2/c1-25-15(17-10-16)18-12-4-6-13(7-5-12)26(23,24)19-14(21)11-3-2-8-20(22)9-11/h2-9H,1H3,(H,17,18)(H,19,21).
What are the key properties of methyl N-cyano-N'-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]carbamimidothioate?
methyl N-cyano-N'-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]carbamimidothioate has a molecular weight of 391.43 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]carbamimidothioate is sourced from PubChem (CID 169364205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).