4-[(4-tert-butyl-2-oxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide

C15H21N3OS — CID 104511923

IUPAC4-[(4-tert-butyl-2-oxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCC(C)(C)C1CC(=O)N(Cc2ccnc(C(N)=S)c2)C1
InChIInChI=1S/C15H21N3OS/c1-15(2,3)11-7-13(19)18(9-11)8-10-4-5-17-12(6-10)14(16)20/h4-6,11H,7-9H2,1-3H3,(H2,16,20)
InChIKeyDEADNLLZAHVCSN-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.11
Rot. Bonds3

About 4-[(4-tert-butyl-2-oxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide

4-[(4-tert-butyl-2-oxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide (PubChem CID 104511923) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 4-[(4-tert-butyl-2-oxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(4-tert-butyl-2-oxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
PubChem CID104511923
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name4-[(4-tert-butyl-2-oxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCC(C)(C)C1CC(=O)N(Cc2ccnc(C(N)=S)c2)C1
InChIInChI=1S/C15H21N3OS/c1-15(2,3)11-7-13(19)18(9-11)8-10-4-5-17-12(6-10)14(16)20/h4-6,11H,7-9H2,1-3H3,(H2,16,20)
InChIKeyDEADNLLZAHVCSN-UHFFFAOYSA-N
XLogP2.11
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.11
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-tert-butyl-2-oxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(4-tert-butyl-2-oxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide (CID 104511923) is 4-[(4-tert-butyl-2-oxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(4-tert-butyl-2-oxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(4-tert-butyl-2-oxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide is CC(C)(C)C1CC(=O)N(Cc2ccnc(C(N)=S)c2)C1.
What is the InChIKey of 4-[(4-tert-butyl-2-oxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is DEADNLLZAHVCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-15(2,3)11-7-13(19)18(9-11)8-10-4-5-17-12(6-10)14(16)20/h4-6,11H,7-9H2,1-3H3,(H2,16,20).
What are the key properties of 4-[(4-tert-butyl-2-oxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
4-[(4-tert-butyl-2-oxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 291.42 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butyl-2-oxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 104511923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).