3,4-dimethyl-N'-(4-methylphenyl)sulfonyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide

C13H15N3O3S3 — CID 5123267

IUPAC3,4-dimethyl-N'-(4-methylphenyl)sulfonyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide
SMILESCc1ccc(S(=O)(=O)NNC(=O)c2sc(=S)n(C)c2C)cc1
InChIInChI=1S/C13H15N3O3S3/c1-8-4-6-10(7-5-8)22(18,19)15-14-12(17)11-9(2)16(3)13(20)21-11/h4-7,15H,1-3H3,(H,14,17)
InChIKeyKYFWKGXRQWVKNJ-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.06
Rot. Bonds4

About 3,4-dimethyl-N'-(4-methylphenyl)sulfonyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide

3,4-dimethyl-N'-(4-methylphenyl)sulfonyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide (PubChem CID 5123267) has the molecular formula C13H15N3O3S3 and a molecular weight of 357.48 g/mol. Its IUPAC name is 3,4-dimethyl-N'-(4-methylphenyl)sulfonyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide.

Molecular Properties

Compound Name3,4-dimethyl-N'-(4-methylphenyl)sulfonyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide
PubChem CID5123267
Molecular FormulaC13H15N3O3S3
Molecular Weight357.48 g/mol
Exact Mass357.03
IUPAC Name3,4-dimethyl-N'-(4-methylphenyl)sulfonyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide
SMILESCc1ccc(S(=O)(=O)NNC(=O)c2sc(=S)n(C)c2C)cc1
InChIInChI=1S/C13H15N3O3S3/c1-8-4-6-10(7-5-8)22(18,19)15-14-12(17)11-9(2)16(3)13(20)21-11/h4-7,15H,1-3H3,(H,14,17)
InChIKeyKYFWKGXRQWVKNJ-UHFFFAOYSA-N
XLogP2.06
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-N'-(phenylsulfonyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carbohydrazide
CID 753520
N-methyl-4-(5-oxo-1,2-dihydropyrazol-3-yl)benzenesulfonamide
CID 91356924
5-(Toluene-4-sulfonylmethyl)-1,2-dihydro-pyrazol-3-one
CID 97032779
4-(5-Hydroxy-4-methyl-1H-pyrazol-3-yl)-N,N-dimethylbenzene-1-sulfonamide
CID 118538456
4-(5-Hydroxy-1-methyl-1H-pyrazol-3-yl)-N,N-dimethylbenzene-1-sulfonamide
CID 118538504
4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-N,N-dimethylbenzenesulfonamide
CID 118538532
N-methyl-4-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)benzenesulfonamide
CID 129057147
4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-N-methylbenzenesulfonamide
CID 129057200
3-methyl-N-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrazole-4-carboxamide
CID 142978860
N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4-methylbenzenesulfonamide
CID 1417803
N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide
CID 1552038
N-(5-benzylidene-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)-4-methylbenzenesulfonamide
CID 1552039

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N'-(4-methylphenyl)sulfonyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide?
The IUPAC name of 3,4-dimethyl-N'-(4-methylphenyl)sulfonyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide (CID 5123267) is 3,4-dimethyl-N'-(4-methylphenyl)sulfonyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide.
What is the SMILES notation for 3,4-dimethyl-N'-(4-methylphenyl)sulfonyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide?
The canonical SMILES for 3,4-dimethyl-N'-(4-methylphenyl)sulfonyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide is Cc1ccc(S(=O)(=O)NNC(=O)c2sc(=S)n(C)c2C)cc1.
What is the InChIKey of 3,4-dimethyl-N'-(4-methylphenyl)sulfonyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide?
The InChIKey is KYFWKGXRQWVKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S3/c1-8-4-6-10(7-5-8)22(18,19)15-14-12(17)11-9(2)16(3)13(20)21-11/h4-7,15H,1-3H3,(H,14,17).
What are the key properties of 3,4-dimethyl-N'-(4-methylphenyl)sulfonyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide?
3,4-dimethyl-N'-(4-methylphenyl)sulfonyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide has a molecular weight of 357.48 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N'-(4-methylphenyl)sulfonyl-2-sulfanylidene-1,3-thiazole-5-carbohydrazide is sourced from PubChem (CID 5123267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).