4-chloro-3-(2,3-dimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide

C14H19ClN2O2S2 — CID 80694225

IUPAC4-chloro-3-(2,3-dimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
SMILESCC1CCCN(S(=O)(=O)c2cc(C(N)=S)ccc2Cl)C1C
InChIInChI=1S/C14H19ClN2O2S2/c1-9-4-3-7-17(10(9)2)21(18,19)13-8-11(14(16)20)5-6-12(13)15/h5-6,8-10H,3-4,7H2,1-2H3,(H2,16,20)
InChIKeyDEEKFDZGODIMNS-UHFFFAOYSA-N
MW346.91 g/mol
LogP2.78
Rot. Bonds3

About 4-chloro-3-(2,3-dimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide

4-chloro-3-(2,3-dimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide (PubChem CID 80694225) has the molecular formula C14H19ClN2O2S2 and a molecular weight of 346.91 g/mol. Its IUPAC name is 4-chloro-3-(2,3-dimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-3-(2,3-dimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
PubChem CID80694225
Molecular FormulaC14H19ClN2O2S2
Molecular Weight346.91 g/mol
Exact Mass346.06
IUPAC Name4-chloro-3-(2,3-dimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
SMILESCC1CCCN(S(=O)(=O)c2cc(C(N)=S)ccc2Cl)C1C
InChIInChI=1S/C14H19ClN2O2S2/c1-9-4-3-7-17(10(9)2)21(18,19)13-8-11(14(16)20)5-6-12(13)15/h5-6,8-10H,3-4,7H2,1-2H3,(H2,16,20)
InChIKeyDEEKFDZGODIMNS-UHFFFAOYSA-N
XLogP2.78
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.91
LogP ≤ 52.78
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

4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 80695012
4-chloro-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 80695525
4-chloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzenecarbothioamide
CID 104967504
4-chloro-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 54898052
4-chloro-3-[(2-methylcyclopentyl)sulfamoyl]benzenecarbothioamide
CID 80704139
(2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105470
1-(2-chloro-5-nitrophenyl)sulfonyl-3-methylpiperidin-2-amine
CID 107070692
(2R)-1-(5-carboxylato-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2327746
4-amino-2-(2,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid
CID 102931184
4-chloro-3-(cyclopropylsulfamoyl)benzenecarbothioamide
CID 80704050
(2R)-1-(5-carboxy-2-chlorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 2100876
4-chloro-3-(2,2-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide
CID 80694525

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,3-dimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide?
The IUPAC name of 4-chloro-3-(2,3-dimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide (CID 80694225) is 4-chloro-3-(2,3-dimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide.
What is the SMILES notation for 4-chloro-3-(2,3-dimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide?
The canonical SMILES for 4-chloro-3-(2,3-dimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide is CC1CCCN(S(=O)(=O)c2cc(C(N)=S)ccc2Cl)C1C.
What is the InChIKey of 4-chloro-3-(2,3-dimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide?
The InChIKey is DEEKFDZGODIMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S2/c1-9-4-3-7-17(10(9)2)21(18,19)13-8-11(14(16)20)5-6-12(13)15/h5-6,8-10H,3-4,7H2,1-2H3,(H2,16,20).
What are the key properties of 4-chloro-3-(2,3-dimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide?
4-chloro-3-(2,3-dimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide has a molecular weight of 346.91 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,3-dimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide is sourced from PubChem (CID 80694225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).