4-chloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzenecarbothioamide

C14H19ClN2O2S2 — CID 104967504

IUPAC4-chloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzenecarbothioamide
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C14H19ClN2O2S2/c1-9-4-3-5-10(2)17(9)21(18,19)13-8-11(14(16)20)6-7-12(13)15/h6-10H,3-5H2,1-2H3,(H2,16,20)/t9-,10+
InChIKeyGUVBZWKMIXLRIS-AOOOYVTPSA-N
MW346.91 g/mol
LogP2.93
Rot. Bonds3

About 4-chloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzenecarbothioamide

4-chloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzenecarbothioamide (PubChem CID 104967504) has the molecular formula C14H19ClN2O2S2 and a molecular weight of 346.91 g/mol. Its IUPAC name is 4-chloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzenecarbothioamide
PubChem CID104967504
Molecular FormulaC14H19ClN2O2S2
Molecular Weight346.91 g/mol
Exact Mass346.06
IUPAC Name4-chloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzenecarbothioamide
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C14H19ClN2O2S2/c1-9-4-3-5-10(2)17(9)21(18,19)13-8-11(14(16)20)6-7-12(13)15/h6-10H,3-5H2,1-2H3,(H2,16,20)/t9-,10+
InChIKeyGUVBZWKMIXLRIS-AOOOYVTPSA-N
XLogP2.93
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 ≤ 52.93
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-(2,3-dimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 80694225
4-chloro-3-[(2-methylcyclopentyl)sulfamoyl]benzenecarbothioamide
CID 80704139
4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 80695012
4-chloro-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 80695525
4-chloro-3-(cyclopropylsulfamoyl)benzenecarbothioamide
CID 80704050
4-chloro-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 54898052
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-4-methylbenzenecarbothioamide
CID 115559932
3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 43105856
5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophene-2-carbothioamide
CID 106271931
4-chloro-3-(2,2-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide
CID 80694525
2-chloro-5-(2-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 60637659
3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 63086947

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzenecarbothioamide?
The IUPAC name of 4-chloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzenecarbothioamide (CID 104967504) is 4-chloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzenecarbothioamide.
What is the SMILES notation for 4-chloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzenecarbothioamide?
The canonical SMILES for 4-chloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzenecarbothioamide is C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cc(C(N)=S)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzenecarbothioamide?
The InChIKey is GUVBZWKMIXLRIS-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H19ClN2O2S2/c1-9-4-3-5-10(2)17(9)21(18,19)13-8-11(14(16)20)6-7-12(13)15/h6-10H,3-5H2,1-2H3,(H2,16,20)/t9-,10+.
What are the key properties of 4-chloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzenecarbothioamide?
4-chloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzenecarbothioamide has a molecular weight of 346.91 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzenecarbothioamide is sourced from PubChem (CID 104967504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).