3-(3-methoxypiperidin-1-yl)sulfonylbenzenecarbothioamide

C13H18N2O3S2 — CID 102957915

IUPAC3-(3-methoxypiperidin-1-yl)sulfonylbenzenecarbothioamide
SMILESCOC1CCCN(S(=O)(=O)c2cccc(C(N)=S)c2)C1
InChIInChI=1S/C13H18N2O3S2/c1-18-11-5-3-7-15(9-11)20(16,17)12-6-2-4-10(8-12)13(14)19/h2,4,6,8,11H,3,5,7,9H2,1H3,(H2,14,19)
InChIKeyBTMAMBXMLPSPBV-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.12
Rot. Bonds4

About 3-(3-methoxypiperidin-1-yl)sulfonylbenzenecarbothioamide

3-(3-methoxypiperidin-1-yl)sulfonylbenzenecarbothioamide (PubChem CID 102957915) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-(3-methoxypiperidin-1-yl)sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name3-(3-methoxypiperidin-1-yl)sulfonylbenzenecarbothioamide
PubChem CID102957915
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name3-(3-methoxypiperidin-1-yl)sulfonylbenzenecarbothioamide
SMILESCOC1CCCN(S(=O)(=O)c2cccc(C(N)=S)c2)C1
InChIInChI=1S/C13H18N2O3S2/c1-18-11-5-3-7-15(9-11)20(16,17)12-6-2-4-10(8-12)13(14)19/h2,4,6,8,11H,3,5,7,9H2,1H3,(H2,14,19)
InChIKeyBTMAMBXMLPSPBV-UHFFFAOYSA-N
XLogP1.12
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxypiperidin-1-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzamide
CID 66872388
3-[3-(3-methoxypiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 102964098
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)benzenecarbothioamide
CID 65320771
ethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate
CID 31701192
3-[3-(methylamino)piperidin-1-yl]sulfonylbenzamide
CID 120715451
methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate
CID 142526570
3-(2-ethylmorpholin-4-yl)sulfonylbenzenecarbothioamide
CID 43562909
[4-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanol
CID 102970801
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methoxypiperidine
CID 103697564
2-chloro-4-(3-methoxypiperidin-1-yl)sulfonylpyridine
CID 102957078
(3S)-1-[3-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxamide
CID 9395607
3-[(4-methoxypiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 61000254

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypiperidin-1-yl)sulfonylbenzenecarbothioamide?
The IUPAC name of 3-(3-methoxypiperidin-1-yl)sulfonylbenzenecarbothioamide (CID 102957915) is 3-(3-methoxypiperidin-1-yl)sulfonylbenzenecarbothioamide.
What is the SMILES notation for 3-(3-methoxypiperidin-1-yl)sulfonylbenzenecarbothioamide?
The canonical SMILES for 3-(3-methoxypiperidin-1-yl)sulfonylbenzenecarbothioamide is COC1CCCN(S(=O)(=O)c2cccc(C(N)=S)c2)C1.
What is the InChIKey of 3-(3-methoxypiperidin-1-yl)sulfonylbenzenecarbothioamide?
The InChIKey is BTMAMBXMLPSPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-18-11-5-3-7-15(9-11)20(16,17)12-6-2-4-10(8-12)13(14)19/h2,4,6,8,11H,3,5,7,9H2,1H3,(H2,14,19).
What are the key properties of 3-(3-methoxypiperidin-1-yl)sulfonylbenzenecarbothioamide?
3-(3-methoxypiperidin-1-yl)sulfonylbenzenecarbothioamide has a molecular weight of 314.43 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypiperidin-1-yl)sulfonylbenzenecarbothioamide is sourced from PubChem (CID 102957915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).