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

C12H16N2O2S2 — CID 79580439

IUPAC3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzenecarbothioamide
SMILESCC1CN(Cc2cccc(C(N)=S)c2)S(=O)(=O)C1
InChIInChI=1S/C12H16N2O2S2/c1-9-6-14(18(15,16)8-9)7-10-3-2-4-11(5-10)12(13)17/h2-5,9H,6-8H2,1H3,(H2,13,17)
InChIKeyLBGUIWGNJSCQIT-UHFFFAOYSA-N
MW284.41 g/mol
LogP1.10
Rot. Bonds3

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

3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzenecarbothioamide (PubChem CID 79580439) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzenecarbothioamide
PubChem CID79580439
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzenecarbothioamide
SMILESCC1CN(Cc2cccc(C(N)=S)c2)S(=O)(=O)C1
InChIInChI=1S/C12H16N2O2S2/c1-9-6-14(18(15,16)8-9)7-10-3-2-4-11(5-10)12(13)17/h2-5,9H,6-8H2,1H3,(H2,13,17)
InChIKeyLBGUIWGNJSCQIT-UHFFFAOYSA-N
XLogP1.10
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 51.10
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-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzoic acid
CID 79580172
3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 43185042
1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide
CID 24696058
3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 62941703
4-methyl-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide
CID 79580098
3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 43372945
3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24694260
3-bromo-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide
CID 107789788
3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 64599126
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide
CID 43648754
3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 79174621
3-[4-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-enoic acid
CID 79589328

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzenecarbothioamide (CID 79580439) is 3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzenecarbothioamide is CC1CN(Cc2cccc(C(N)=S)c2)S(=O)(=O)C1.
What is the InChIKey of 3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzenecarbothioamide?
The InChIKey is LBGUIWGNJSCQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-9-6-14(18(15,16)8-9)7-10-3-2-4-11(5-10)12(13)17/h2-5,9H,6-8H2,1H3,(H2,13,17).
What are the key properties of 3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzenecarbothioamide?
3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzenecarbothioamide has a molecular weight of 284.41 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 79580439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).