4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide

C15H22N2O2S2 — CID 106920409

IUPAC4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)N2[C@H](C)CCC[C@@H]2C)ccc1C(N)=S
InChIInChI=1S/C15H22N2O2S2/c1-10-9-13(7-8-14(10)15(16)20)21(18,19)17-11(2)5-4-6-12(17)3/h7-9,11-12H,4-6H2,1-3H3,(H2,16,20)/t11-,12+
InChIKeyZTVMDQFEQPIYEX-TXEJJXNPSA-N
MW326.49 g/mol
LogP2.58
Rot. Bonds3

About 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide

4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide (PubChem CID 106920409) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide
PubChem CID106920409
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)N2[C@H](C)CCC[C@@H]2C)ccc1C(N)=S
InChIInChI=1S/C15H22N2O2S2/c1-10-9-13(7-8-14(10)15(16)20)21(18,19)17-11(2)5-4-6-12(17)3/h7-9,11-12H,4-6H2,1-3H3,(H2,16,20)/t11-,12+
InChIKeyZTVMDQFEQPIYEX-TXEJJXNPSA-N
XLogP2.58
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.58
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-(4-ethylpiperidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide
CID 106920091
4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106919946
2-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanethioamide
CID 104967500
4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide
CID 106920062
2-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide
CID 106919912
2-methyl-4-[(3-methylcyclohexyl)sulfamoyl]benzenecarbothioamide
CID 106920023
4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline
CID 2920428
2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid
CID 30053258
4-chloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzenecarbothioamide
CID 104967504
2-bromo-5-(2,6-dimethylpiperidin-1-yl)sulfonylaniline
CID 115328626
ethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 1460101
4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide
CID 106920423

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide (CID 106920409) is 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide is Cc1cc(S(=O)(=O)N2[C@H](C)CCC[C@@H]2C)ccc1C(N)=S.
What is the InChIKey of 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide?
The InChIKey is ZTVMDQFEQPIYEX-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-10-9-13(7-8-14(10)15(16)20)21(18,19)17-11(2)5-4-6-12(17)3/h7-9,11-12H,4-6H2,1-3H3,(H2,16,20)/t11-,12+.
What are the key properties of 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide?
4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide has a molecular weight of 326.49 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide is sourced from PubChem (CID 106920409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).