(4-methylphenyl)sulfonyl N-(1,2,4-triazol-4-yl)carbamodithioate

C10H10N4O2S3 — CID 133064246

IUPAC(4-methylphenyl)sulfonyl N-(1,2,4-triazol-4-yl)carbamodithioate
SMILESCc1ccc(S(=O)(=O)SC(=S)Nn2cnnc2)cc1
InChIInChI=1S/C10H10N4O2S3/c1-8-2-4-9(5-3-8)19(15,16)18-10(17)13-14-6-11-12-7-14/h2-7H,1H3,(H,13,17)
InChIKeyMGXSOKJBVXZYKD-UHFFFAOYSA-N
MW314.42 g/mol
LogP1.54
Rot. Bonds3

About (4-methylphenyl)sulfonyl N-(1,2,4-triazol-4-yl)carbamodithioate

(4-methylphenyl)sulfonyl N-(1,2,4-triazol-4-yl)carbamodithioate (PubChem CID 133064246) has the molecular formula C10H10N4O2S3 and a molecular weight of 314.42 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl N-(1,2,4-triazol-4-yl)carbamodithioate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl N-(1,2,4-triazol-4-yl)carbamodithioate
PubChem CID133064246
Molecular FormulaC10H10N4O2S3
Molecular Weight314.42 g/mol
Exact Mass314.00
IUPAC Name(4-methylphenyl)sulfonyl N-(1,2,4-triazol-4-yl)carbamodithioate
SMILESCc1ccc(S(=O)(=O)SC(=S)Nn2cnnc2)cc1
InChIInChI=1S/C10H10N4O2S3/c1-8-2-4-9(5-3-8)19(15,16)18-10(17)13-14-6-11-12-7-14/h2-7H,1H3,(H,13,17)
InChIKeyMGXSOKJBVXZYKD-UHFFFAOYSA-N
XLogP1.54
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl N-(1,2,4-triazol-4-yl)carbamodithioate?
The IUPAC name of (4-methylphenyl)sulfonyl N-(1,2,4-triazol-4-yl)carbamodithioate (CID 133064246) is (4-methylphenyl)sulfonyl N-(1,2,4-triazol-4-yl)carbamodithioate.
What is the SMILES notation for (4-methylphenyl)sulfonyl N-(1,2,4-triazol-4-yl)carbamodithioate?
The canonical SMILES for (4-methylphenyl)sulfonyl N-(1,2,4-triazol-4-yl)carbamodithioate is Cc1ccc(S(=O)(=O)SC(=S)Nn2cnnc2)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl N-(1,2,4-triazol-4-yl)carbamodithioate?
The InChIKey is MGXSOKJBVXZYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S3/c1-8-2-4-9(5-3-8)19(15,16)18-10(17)13-14-6-11-12-7-14/h2-7H,1H3,(H,13,17).
What are the key properties of (4-methylphenyl)sulfonyl N-(1,2,4-triazol-4-yl)carbamodithioate?
(4-methylphenyl)sulfonyl N-(1,2,4-triazol-4-yl)carbamodithioate has a molecular weight of 314.42 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl N-(1,2,4-triazol-4-yl)carbamodithioate is sourced from PubChem (CID 133064246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).