1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidine-4-carbothioamide

C14H21N3O2S — CID 103172874

IUPAC1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidine-4-carbothioamide
SMILESCOc1ccnc(CN2CCC(C(N)=S)CC2)c1OC
InChIInChI=1S/C14H21N3O2S/c1-18-12-3-6-16-11(13(12)19-2)9-17-7-4-10(5-8-17)14(15)20/h3,6,10H,4-5,7-9H2,1-2H3,(H2,15,20)
InChIKeyBAEBOTZRQUYZFB-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.60
Rot. Bonds5

About 1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidine-4-carbothioamide

1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidine-4-carbothioamide (PubChem CID 103172874) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidine-4-carbothioamide.

Molecular Properties

Compound Name1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidine-4-carbothioamide
PubChem CID103172874
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidine-4-carbothioamide
SMILESCOc1ccnc(CN2CCC(C(N)=S)CC2)c1OC
InChIInChI=1S/C14H21N3O2S/c1-18-12-3-6-16-11(13(12)19-2)9-17-7-4-10(5-8-17)14(15)20/h3,6,10H,4-5,7-9H2,1-2H3,(H2,15,20)
InChIKeyBAEBOTZRQUYZFB-UHFFFAOYSA-N
XLogP1.60
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidine-4-carbothioamide?
The IUPAC name of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidine-4-carbothioamide (CID 103172874) is 1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidine-4-carbothioamide.
What is the SMILES notation for 1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidine-4-carbothioamide?
The canonical SMILES for 1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidine-4-carbothioamide is COc1ccnc(CN2CCC(C(N)=S)CC2)c1OC.
What is the InChIKey of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidine-4-carbothioamide?
The InChIKey is BAEBOTZRQUYZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-18-12-3-6-16-11(13(12)19-2)9-17-7-4-10(5-8-17)14(15)20/h3,6,10H,4-5,7-9H2,1-2H3,(H2,15,20).
What are the key properties of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidine-4-carbothioamide?
1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidine-4-carbothioamide has a molecular weight of 295.41 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidine-4-carbothioamide is sourced from PubChem (CID 103172874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).