3-[(4-methoxypiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide

C14H20N2O3S2 — CID 61000254

IUPAC3-[(4-methoxypiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide
SMILESCOC1CCN(S(=O)(=O)Cc2cccc(C(N)=S)c2)CC1
InChIInChI=1S/C14H20N2O3S2/c1-19-13-5-7-16(8-6-13)21(17,18)10-11-3-2-4-12(9-11)14(15)20/h2-4,9,13H,5-8,10H2,1H3,(H2,15,20)
InChIKeyISILDPRBKSPTKW-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.26
Rot. Bonds5

About 3-[(4-methoxypiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide

3-[(4-methoxypiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide (PubChem CID 61000254) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-[(4-methoxypiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(4-methoxypiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide
PubChem CID61000254
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name3-[(4-methoxypiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide
SMILESCOC1CCN(S(=O)(=O)Cc2cccc(C(N)=S)c2)CC1
InChIInChI=1S/C14H20N2O3S2/c1-19-13-5-7-16(8-6-13)21(17,18)10-11-3-2-4-12(9-11)14(15)20/h2-4,9,13H,5-8,10H2,1H3,(H2,15,20)
InChIKeyISILDPRBKSPTKW-UHFFFAOYSA-N
XLogP1.26
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.26
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-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 43372945
methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate
CID 43556348
3-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 66085587
methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119964023
methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 115301822
3-[(2,2-dimethylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 63217375
methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119962906
methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 62370442
3-(3-methoxypiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 102957915
3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 64570843
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119990768
3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid
CID 62067855

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxypiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide?
The IUPAC name of 3-[(4-methoxypiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide (CID 61000254) is 3-[(4-methoxypiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(4-methoxypiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide?
The canonical SMILES for 3-[(4-methoxypiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide is COC1CCN(S(=O)(=O)Cc2cccc(C(N)=S)c2)CC1.
What is the InChIKey of 3-[(4-methoxypiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide?
The InChIKey is ISILDPRBKSPTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-19-13-5-7-16(8-6-13)21(17,18)10-11-3-2-4-12(9-11)14(15)20/h2-4,9,13H,5-8,10H2,1H3,(H2,15,20).
What are the key properties of 3-[(4-methoxypiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide?
3-[(4-methoxypiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide has a molecular weight of 328.46 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxypiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide is sourced from PubChem (CID 61000254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).