3-chloro-4-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide

C13H13ClN2O2S — CID 107808771

IUPAC3-chloro-4-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide
SMILESCC1CC(=O)N(c2ccc(C(N)=S)cc2Cl)C(=O)C1
InChIInChI=1S/C13H13ClN2O2S/c1-7-4-11(17)16(12(18)5-7)10-3-2-8(13(15)19)6-9(10)14/h2-3,6-7H,4-5H2,1H3,(H2,15,19)
InChIKeyUDILPVBAZMSOQJ-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.26
Rot. Bonds2

About 3-chloro-4-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide

3-chloro-4-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide (PubChem CID 107808771) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 3-chloro-4-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide
PubChem CID107808771
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name3-chloro-4-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide
SMILESCC1CC(=O)N(c2ccc(C(N)=S)cc2Cl)C(=O)C1
InChIInChI=1S/C13H13ClN2O2S/c1-7-4-11(17)16(12(18)5-7)10-3-2-8(13(15)19)6-9(10)14/h2-3,6-7H,4-5H2,1H3,(H2,15,19)
InChIKeyUDILPVBAZMSOQJ-UHFFFAOYSA-N
XLogP2.26
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-piperidin-1-ylbenzenecarbothioamide
CID 63087102
3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 64695893
3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 63086939
3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 63086947
3-chloro-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
CID 114003528
1-(5-amino-2-chlorophenyl)-4-methylpiperidine-2,6-dione
CID 62932936
4-methyl-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
CID 55037235
3-chloro-4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide
CID 66075030
3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide
CID 63088961
3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 63087443
3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657662
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorobenzenecarbothioamide
CID 82747165

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide (CID 107808771) is 3-chloro-4-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide is CC1CC(=O)N(c2ccc(C(N)=S)cc2Cl)C(=O)C1.
What is the InChIKey of 3-chloro-4-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide?
The InChIKey is UDILPVBAZMSOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-7-4-11(17)16(12(18)5-7)10-3-2-8(13(15)19)6-9(10)14/h2-3,6-7H,4-5H2,1H3,(H2,15,19).
What are the key properties of 3-chloro-4-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide?
3-chloro-4-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide has a molecular weight of 296.78 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 107808771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).