(3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 4-methylbenzoate

C14H14N2O2S2 — CID 156527678

IUPAC(3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OSC(=S)n2nc(C)cc2C)cc1
InChIInChI=1S/C14H14N2O2S2/c1-9-4-6-12(7-5-9)13(17)18-20-14(19)16-11(3)8-10(2)15-16/h4-8H,1-3H3
InChIKeyOAYDNMZHICIZKV-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.45
Rot. Bonds1

About (3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 4-methylbenzoate

(3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 4-methylbenzoate (PubChem CID 156527678) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 4-methylbenzoate.

Molecular Properties

Compound Name(3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 4-methylbenzoate
PubChem CID156527678
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC Name(3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OSC(=S)n2nc(C)cc2C)cc1
InChIInChI=1S/C14H14N2O2S2/c1-9-4-6-12(7-5-9)13(17)18-20-14(19)16-11(3)8-10(2)15-16/h4-8H,1-3H3
InChIKeyOAYDNMZHICIZKV-UHFFFAOYSA-N
XLogP3.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propoxycarbonyloxy 3,5-dimethylpyrazole-1-carbodithioate
CID 156527618
phenyl 3,5-dimethylpyrazole-1-carbodithioate
CID 122387231
(2,5-dimethylpyrazol-3-yl) 4-methylbenzoate
CID 56692347
3,5-dimethylpyrazole-1-carbothioamide
CID 706477
(Z)-1,4-bis(3,5-dimethylpyrazol-1-yl)but-2-ene-1,4-dione
CID 5412984
(3-bromo-4-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone
CID 675749
methyl 4-(6-methyl-4-oxo-3H-pyrazolo[5,1-f][1,2,4]triazin-2-yl)benzoate
CID 136501881
5,7-dimethyl-N'-[1-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 3299940
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 55390571
(3-cyano-4,6-dimethyl-2-pyridinyl) 4-methylbenzoate
CID 7573946

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 4-methylbenzoate?
The IUPAC name of (3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 4-methylbenzoate (CID 156527678) is (3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 4-methylbenzoate.
What is the SMILES notation for (3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 4-methylbenzoate?
The canonical SMILES for (3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 4-methylbenzoate is Cc1ccc(C(=O)OSC(=S)n2nc(C)cc2C)cc1.
What is the InChIKey of (3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 4-methylbenzoate?
The InChIKey is OAYDNMZHICIZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c1-9-4-6-12(7-5-9)13(17)18-20-14(19)16-11(3)8-10(2)15-16/h4-8H,1-3H3.
What are the key properties of (3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 4-methylbenzoate?
(3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 4-methylbenzoate has a molecular weight of 306.41 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylpyrazole-1-carbothioyl)sulfanyl 4-methylbenzoate is sourced from PubChem (CID 156527678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).