3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide

C14H21N3OS — CID 102958093

IUPAC3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCOC1CN(Cc2cccnc2C(N)=S)CCC1C
InChIInChI=1S/C14H21N3OS/c1-10-5-7-17(9-12(10)18-2)8-11-4-3-6-16-13(11)14(15)19/h3-4,6,10,12H,5,7-9H2,1-2H3,(H2,15,19)
InChIKeyXXUKACDNWHSHCK-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.57
Rot. Bonds4

About 3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide

3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide (PubChem CID 102958093) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
PubChem CID102958093
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCOC1CN(Cc2cccnc2C(N)=S)CCC1C
InChIInChI=1S/C14H21N3OS/c1-10-5-7-17(9-12(10)18-2)8-11-4-3-6-16-13(11)14(15)19/h3-4,6,10,12H,5,7-9H2,1-2H3,(H2,15,19)
InChIKeyXXUKACDNWHSHCK-UHFFFAOYSA-N
XLogP1.57
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-methoxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide (CID 102958093) is 3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide is COC1CN(Cc2cccnc2C(N)=S)CCC1C.
What is the InChIKey of 3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is XXUKACDNWHSHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-10-5-7-17(9-12(10)18-2)8-11-4-3-6-16-13(11)14(15)19/h3-4,6,10,12H,5,7-9H2,1-2H3,(H2,15,19).
What are the key properties of 3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide?
3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 279.41 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 102958093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).