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

C14H20N2OS — CID 43372945

IUPAC3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCOC1CCN(Cc2cccc(C(N)=S)c2)CC1
InChIInChI=1S/C14H20N2OS/c1-17-13-5-7-16(8-6-13)10-11-3-2-4-12(9-11)14(15)18/h2-4,9,13H,5-8,10H2,1H3,(H2,15,18)
InChIKeyOCMAUKUDQCSGQS-UHFFFAOYSA-N
MW264.39 g/mol
LogP1.93
Rot. Bonds4

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

3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 43372945) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide
PubChem CID43372945
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCOC1CCN(Cc2cccc(C(N)=S)c2)CC1
InChIInChI=1S/C14H20N2OS/c1-17-13-5-7-16(8-6-13)10-11-3-2-4-12(9-11)14(15)18/h2-4,9,13H,5-8,10H2,1H3,(H2,15,18)
InChIKeyOCMAUKUDQCSGQS-UHFFFAOYSA-N
XLogP1.93
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide (CID 43372945) is 3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide is COC1CCN(Cc2cccc(C(N)=S)c2)CC1.
What is the InChIKey of 3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is OCMAUKUDQCSGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-17-13-5-7-16(8-6-13)10-11-3-2-4-12(9-11)14(15)18/h2-4,9,13H,5-8,10H2,1H3,(H2,15,18).
What are the key properties of 3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide?
3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 264.39 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 43372945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).