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

C15H23N3S — CID 63882107

IUPAC4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCCC1(C)CCN(Cc2ccnc(C(N)=S)c2)CC1
InChIInChI=1S/C15H23N3S/c1-3-15(2)5-8-18(9-6-15)11-12-4-7-17-13(10-12)14(16)19/h4,7,10H,3,5-6,8-9,11H2,1-2H3,(H2,16,19)
InChIKeyBRXFHTNVFZYNQE-UHFFFAOYSA-N
MW277.44 g/mol
LogP2.73
Rot. Bonds4

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

4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide (PubChem CID 63882107) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
PubChem CID63882107
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCCC1(C)CCN(Cc2ccnc(C(N)=S)c2)CC1
InChIInChI=1S/C15H23N3S/c1-3-15(2)5-8-18(9-6-15)11-12-4-7-17-13(10-12)14(16)19/h4,7,10H,3,5-6,8-9,11H2,1-2H3,(H2,16,19)
InChIKeyBRXFHTNVFZYNQE-UHFFFAOYSA-N
XLogP2.73
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 52.73
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 4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide (CID 63882107) is 4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide is CCC1(C)CCN(Cc2ccnc(C(N)=S)c2)CC1.
What is the InChIKey of 4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is BRXFHTNVFZYNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-3-15(2)5-8-18(9-6-15)11-12-4-7-17-13(10-12)14(16)19/h4,7,10H,3,5-6,8-9,11H2,1-2H3,(H2,16,19).
What are the key properties of 4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide?
4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 277.44 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63882107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).