3-methyl-4-(4-methylphenyl)-1H-tetrazol-3-ium-5-thione

C9H11N4S+ — CID 58798319

IUPAC3-methyl-4-(4-methylphenyl)-1H-tetrazol-3-ium-5-thione
SMILESCc1ccc(-n2c(=S)[nH]n[n+]2C)cc1
InChIInChI=1S/C9H10N4S/c1-7-3-5-8(6-4-7)13-9(14)10-11-12(13)2/h3-6H,1-2H3/p+1
InChIKeyORIWJVPQCMSHHO-UHFFFAOYSA-O
MW207.28 g/mol
LogP1.06
Rot. Bonds1

About 3-methyl-4-(4-methylphenyl)-1H-tetrazol-3-ium-5-thione

3-methyl-4-(4-methylphenyl)-1H-tetrazol-3-ium-5-thione (PubChem CID 58798319) has the molecular formula C9H11N4S+ and a molecular weight of 207.28 g/mol. Its IUPAC name is 3-methyl-4-(4-methylphenyl)-1H-tetrazol-3-ium-5-thione.

Molecular Properties

Compound Name3-methyl-4-(4-methylphenyl)-1H-tetrazol-3-ium-5-thione
PubChem CID58798319
Molecular FormulaC9H11N4S+
Molecular Weight207.28 g/mol
Exact Mass207.07
IUPAC Name3-methyl-4-(4-methylphenyl)-1H-tetrazol-3-ium-5-thione
SMILESCc1ccc(-n2c(=S)[nH]n[n+]2C)cc1
InChIInChI=1S/C9H10N4S/c1-7-3-5-8(6-4-7)13-9(14)10-11-12(13)2/h3-6H,1-2H3/p+1
InChIKeyORIWJVPQCMSHHO-UHFFFAOYSA-O
XLogP1.06
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-methylphenyl)-1H-tetrazol-3-ium-5-thione?
The IUPAC name of 3-methyl-4-(4-methylphenyl)-1H-tetrazol-3-ium-5-thione (CID 58798319) is 3-methyl-4-(4-methylphenyl)-1H-tetrazol-3-ium-5-thione.
What is the SMILES notation for 3-methyl-4-(4-methylphenyl)-1H-tetrazol-3-ium-5-thione?
The canonical SMILES for 3-methyl-4-(4-methylphenyl)-1H-tetrazol-3-ium-5-thione is Cc1ccc(-n2c(=S)[nH]n[n+]2C)cc1.
What is the InChIKey of 3-methyl-4-(4-methylphenyl)-1H-tetrazol-3-ium-5-thione?
The InChIKey is ORIWJVPQCMSHHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10N4S/c1-7-3-5-8(6-4-7)13-9(14)10-11-12(13)2/h3-6H,1-2H3/p+1.
What are the key properties of 3-methyl-4-(4-methylphenyl)-1H-tetrazol-3-ium-5-thione?
3-methyl-4-(4-methylphenyl)-1H-tetrazol-3-ium-5-thione has a molecular weight of 207.28 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methylphenyl)-1H-tetrazol-3-ium-5-thione is sourced from PubChem (CID 58798319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).