4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide

C14H20N2O3S2 — CID 106920062

IUPAC4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)N2CCCC(CO)C2)ccc1C(N)=S
InChIInChI=1S/C14H20N2O3S2/c1-10-7-12(4-5-13(10)14(15)20)21(18,19)16-6-2-3-11(8-16)9-17/h4-5,7,11,17H,2-3,6,8-9H2,1H3,(H2,15,20)
InChIKeyUPQGEZSSRULRGO-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.02
Rot. Bonds4

About 4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide

4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide (PubChem CID 106920062) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide
PubChem CID106920062
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)N2CCCC(CO)C2)ccc1C(N)=S
InChIInChI=1S/C14H20N2O3S2/c1-10-7-12(4-5-13(10)14(15)20)21(18,19)16-6-2-3-11(8-16)9-17/h4-5,7,11,17H,2-3,6,8-9H2,1H3,(H2,15,20)
InChIKeyUPQGEZSSRULRGO-UHFFFAOYSA-N
XLogP1.02
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 40544720
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 3318640
[(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 159366004
4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide
CID 43589644
[1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-yl]methanol
CID 3325667
[1-(4-aminophenyl)sulfonylpiperidin-3-yl]methanol
CID 43590128
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 107227408
2-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide
CID 106919912
4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide
CID 106920409
[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methanol
CID 43589686
[1-(2-amino-4,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanol
CID 43590112

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide (CID 106920062) is 4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide is Cc1cc(S(=O)(=O)N2CCCC(CO)C2)ccc1C(N)=S.
What is the InChIKey of 4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide?
The InChIKey is UPQGEZSSRULRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-10-7-12(4-5-13(10)14(15)20)21(18,19)16-6-2-3-11(8-16)9-17/h4-5,7,11,17H,2-3,6,8-9H2,1H3,(H2,15,20).
What are the key properties of 4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide?
4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide has a molecular weight of 328.46 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide is sourced from PubChem (CID 106920062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).