5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene-2-carbohydrazide

C13H14N2O3S3 — CID 63590993

IUPAC5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene-2-carbohydrazide
SMILESCS(=O)(=O)c1ccc(SCc2ccc(C(=O)NN)s2)cc1
InChIInChI=1S/C13H14N2O3S3/c1-21(17,18)11-5-2-9(3-6-11)19-8-10-4-7-12(20-10)13(16)15-14/h2-7H,8,14H2,1H3,(H,15,16)
InChIKeyLZKKTDIUZZPYRM-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.05
Rot. Bonds5

About 5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene-2-carbohydrazide

5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene-2-carbohydrazide (PubChem CID 63590993) has the molecular formula C13H14N2O3S3 and a molecular weight of 342.47 g/mol. Its IUPAC name is 5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene-2-carbohydrazide
PubChem CID63590993
Molecular FormulaC13H14N2O3S3
Molecular Weight342.47 g/mol
Exact Mass342.02
IUPAC Name5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene-2-carbohydrazide
SMILESCS(=O)(=O)c1ccc(SCc2ccc(C(=O)NN)s2)cc1
InChIInChI=1S/C13H14N2O3S3/c1-21(17,18)11-5-2-9(3-6-11)19-8-10-4-7-12(20-10)13(16)15-14/h2-7H,8,14H2,1H3,(H,15,16)
InChIKeyLZKKTDIUZZPYRM-UHFFFAOYSA-N
XLogP2.05
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.05
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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Related Compounds

5-[(4-tert-butylphenyl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 63582493
2-bromo-5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene
CID 55139237
5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 63591174
5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 63580407
5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 55212321
methyl 2-[[5-(hydrazinecarbonyl)thiophen-2-yl]methylsulfanyl]acetate
CID 63580305
5-[(2-amino-3-methylphenyl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 79147042
5-(2-aminopropylsulfanylmethyl)thiophene-2-carbohydrazide
CID 66216952
5-[(1-methylimidazol-2-yl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 63580775
4-methylsulfonylbenzohydrazide
CID 11042107
5-(1H-imidazol-2-ylsulfanylmethyl)thiophene-2-carbohydrazide
CID 107782850
5-(3-methoxypropylsulfanylmethyl)thiophene-2-carbohydrazide
CID 63855802

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene-2-carbohydrazide?
The IUPAC name of 5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene-2-carbohydrazide (CID 63590993) is 5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene-2-carbohydrazide.
What is the SMILES notation for 5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene-2-carbohydrazide?
The canonical SMILES for 5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene-2-carbohydrazide is CS(=O)(=O)c1ccc(SCc2ccc(C(=O)NN)s2)cc1.
What is the InChIKey of 5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene-2-carbohydrazide?
The InChIKey is LZKKTDIUZZPYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S3/c1-21(17,18)11-5-2-9(3-6-11)19-8-10-4-7-12(20-10)13(16)15-14/h2-7H,8,14H2,1H3,(H,15,16).
What are the key properties of 5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene-2-carbohydrazide?
5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene-2-carbohydrazide has a molecular weight of 342.47 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 63590993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).