4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide

C14H21N3S — CID 83227298

IUPAC4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCCC1CCC(C)N1Cc1ccnc(C(N)=S)c1
InChIInChI=1S/C14H21N3S/c1-3-12-5-4-10(2)17(12)9-11-6-7-16-13(8-11)14(15)18/h6-8,10,12H,3-5,9H2,1-2H3,(H2,15,18)
InChIKeyXRSMIDWCJMXMRM-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.48
Rot. Bonds4

About 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide

4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide (PubChem CID 83227298) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
PubChem CID83227298
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCCC1CCC(C)N1Cc1ccnc(C(N)=S)c1
InChIInChI=1S/C14H21N3S/c1-3-12-5-4-10(2)17(12)9-11-6-7-16-13(8-11)14(15)18/h6-8,10,12H,3-5,9H2,1-2H3,(H2,15,18)
InChIKeyXRSMIDWCJMXMRM-UHFFFAOYSA-N
XLogP2.48
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.48
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-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide (CID 83227298) is 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide is CCC1CCC(C)N1Cc1ccnc(C(N)=S)c1.
What is the InChIKey of 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is XRSMIDWCJMXMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-3-12-5-4-10(2)17(12)9-11-6-7-16-13(8-11)14(15)18/h6-8,10,12H,3-5,9H2,1-2H3,(H2,15,18).
What are the key properties of 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 263.41 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 83227298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).