4-methyl-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide

C12H16N2O2S2 — CID 79580098

IUPAC4-methyl-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1N1CC(C)CS1(=O)=O
InChIInChI=1S/C12H16N2O2S2/c1-8-6-14(18(15,16)7-8)11-5-10(12(13)17)4-3-9(11)2/h3-5,8H,6-7H2,1-2H3,(H2,13,17)
InChIKeyXHPWHAZTCRRLBZ-UHFFFAOYSA-N
MW284.41 g/mol
LogP1.42
Rot. Bonds2

About 4-methyl-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide

4-methyl-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide (PubChem CID 79580098) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 4-methyl-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide
PubChem CID79580098
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name4-methyl-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1N1CC(C)CS1(=O)=O
InChIInChI=1S/C12H16N2O2S2/c1-8-6-14(18(15,16)7-8)11-5-10(12(13)17)4-3-9(11)2/h3-5,8H,6-7H2,1-2H3,(H2,13,17)
InChIKeyXHPWHAZTCRRLBZ-UHFFFAOYSA-N
XLogP1.42
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide
CID 107789788
4-chloro-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide
CID 79579600
4-methyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide
CID 114392323
4-methyl-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
CID 55037235
3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzenecarbothioamide
CID 79580439
2-methyl-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
CID 79579849
1-[4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethanone
CID 79671269
4-bromo-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
CID 79580255
2-(4-fluoro-2-iodophenyl)-4-methyl-1,2-thiazolidine 1,1-dioxide
CID 79767144
4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481702
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-4-methylbenzenecarbothioamide
CID 115559932
4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998276

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide?
The IUPAC name of 4-methyl-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide (CID 79580098) is 4-methyl-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide.
What is the SMILES notation for 4-methyl-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide?
The canonical SMILES for 4-methyl-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide is Cc1ccc(C(N)=S)cc1N1CC(C)CS1(=O)=O.
What is the InChIKey of 4-methyl-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide?
The InChIKey is XHPWHAZTCRRLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-8-6-14(18(15,16)7-8)11-5-10(12(13)17)4-3-9(11)2/h3-5,8H,6-7H2,1-2H3,(H2,13,17).
What are the key properties of 4-methyl-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide?
4-methyl-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide has a molecular weight of 284.41 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide is sourced from PubChem (CID 79580098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).