5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbohydrazide

C9H14N2O3S3 — CID 2820187

IUPAC5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbohydrazide
SMILESCSc1sc(C(=O)NN)cc1S(=O)(=O)C(C)C
InChIInChI=1S/C9H14N2O3S3/c1-5(2)17(13,14)7-4-6(8(12)11-10)16-9(7)15-3/h4-5H,10H2,1-3H3,(H,11,12)
InChIKeyUNOMVTOZRDEWPD-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.26
Rot. Bonds4

About 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbohydrazide

5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbohydrazide (PubChem CID 2820187) has the molecular formula C9H14N2O3S3 and a molecular weight of 294.42 g/mol. Its IUPAC name is 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbohydrazide
PubChem CID2820187
Molecular FormulaC9H14N2O3S3
Molecular Weight294.42 g/mol
Exact Mass294.02
IUPAC Name5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbohydrazide
SMILESCSc1sc(C(=O)NN)cc1S(=O)(=O)C(C)C
InChIInChI=1S/C9H14N2O3S3/c1-5(2)17(13,14)7-4-6(8(12)11-10)16-9(7)15-3/h4-5H,10H2,1-3H3,(H,11,12)
InChIKeyUNOMVTOZRDEWPD-UHFFFAOYSA-N
XLogP1.26
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbohydrazide?
The IUPAC name of 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbohydrazide (CID 2820187) is 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbohydrazide.
What is the SMILES notation for 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbohydrazide?
The canonical SMILES for 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbohydrazide is CSc1sc(C(=O)NN)cc1S(=O)(=O)C(C)C.
What is the InChIKey of 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbohydrazide?
The InChIKey is UNOMVTOZRDEWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S3/c1-5(2)17(13,14)7-4-6(8(12)11-10)16-9(7)15-3/h4-5H,10H2,1-3H3,(H,11,12).
What are the key properties of 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbohydrazide?
5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbohydrazide has a molecular weight of 294.42 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbohydrazide is sourced from PubChem (CID 2820187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).