3-(4-methylphenyl)-4-oxido-1,2,4-thiadiazol-4-ium-5-carbonitrile

C10H7N3OS — CID 10536743

IUPAC3-(4-methylphenyl)-4-oxido-1,2,4-thiadiazol-4-ium-5-carbonitrile
SMILESCc1ccc(-c2nsc(C#N)[n+]2[O-])cc1
InChIInChI=1S/C10H7N3OS/c1-7-2-4-8(5-3-7)10-12-15-9(6-11)13(10)14/h2-5H,1H3
InChIKeySPKVJOHEPVYIAD-UHFFFAOYSA-N
MW217.25 g/mol
LogP1.62
Rot. Bonds1

About 3-(4-methylphenyl)-4-oxido-1,2,4-thiadiazol-4-ium-5-carbonitrile

3-(4-methylphenyl)-4-oxido-1,2,4-thiadiazol-4-ium-5-carbonitrile (PubChem CID 10536743) has the molecular formula C10H7N3OS and a molecular weight of 217.25 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-oxido-1,2,4-thiadiazol-4-ium-5-carbonitrile.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-oxido-1,2,4-thiadiazol-4-ium-5-carbonitrile
PubChem CID10536743
Molecular FormulaC10H7N3OS
Molecular Weight217.25 g/mol
Exact Mass217.03
IUPAC Name3-(4-methylphenyl)-4-oxido-1,2,4-thiadiazol-4-ium-5-carbonitrile
SMILESCc1ccc(-c2nsc(C#N)[n+]2[O-])cc1
InChIInChI=1S/C10H7N3OS/c1-7-2-4-8(5-3-7)10-12-15-9(6-11)13(10)14/h2-5H,1H3
InChIKeySPKVJOHEPVYIAD-UHFFFAOYSA-N
XLogP1.62
TPSA63.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile
CID 3293423
[5-(4-methylphenyl)pyrimidin-2-yl]cyanamide
CID 116975457
2-methyl-6-(4-methylphenyl)-1-oxidopyridin-1-ium
CID 19430330
2-(4-methylphenyl)-1-oxidopyridin-1-ium
CID 3799488
2,5-bis(4-methylphenyl)tetrazol-1-ium-1-carbonitrile
CID 22055208
4-(4-methylphenyl)-3-oxido-1,3-thiazol-3-ium
CID 19706778
3-methyl-1-oxidopyridin-1-ium-2-carbonitrile
CID 45079822
benzene;bis(1,4-xylene)
CID 159472747
[4-(4-methylphenyl)-1,3-thiazol-2-yl]cyanamide
CID 16653105
5,5,7,7-tetramethyl-3-(4-methylphenyl)-4-oxidofuro[3,4-e][1,2,4]triazin-4-ium
CID 12720184
benzene;ethane;1-methyl-4-(4-methylphenyl)benzene
CID 161197560
2,6-dimethyl-4-[4-(4-methylphenyl)phenyl]benzonitrile
CID 59975018

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4-oxido-1,2,4-thiadiazol-4-ium-5-carbonitrile?
The IUPAC name of 3-(4-methylphenyl)-4-oxido-1,2,4-thiadiazol-4-ium-5-carbonitrile (CID 10536743) is 3-(4-methylphenyl)-4-oxido-1,2,4-thiadiazol-4-ium-5-carbonitrile.
What is the SMILES notation for 3-(4-methylphenyl)-4-oxido-1,2,4-thiadiazol-4-ium-5-carbonitrile?
The canonical SMILES for 3-(4-methylphenyl)-4-oxido-1,2,4-thiadiazol-4-ium-5-carbonitrile is Cc1ccc(-c2nsc(C#N)[n+]2[O-])cc1.
What is the InChIKey of 3-(4-methylphenyl)-4-oxido-1,2,4-thiadiazol-4-ium-5-carbonitrile?
The InChIKey is SPKVJOHEPVYIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3OS/c1-7-2-4-8(5-3-7)10-12-15-9(6-11)13(10)14/h2-5H,1H3.
What are the key properties of 3-(4-methylphenyl)-4-oxido-1,2,4-thiadiazol-4-ium-5-carbonitrile?
3-(4-methylphenyl)-4-oxido-1,2,4-thiadiazol-4-ium-5-carbonitrile has a molecular weight of 217.25 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-oxido-1,2,4-thiadiazol-4-ium-5-carbonitrile is sourced from PubChem (CID 10536743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).