4-tert-butyl-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide

C11H20N2S — CID 10198239

IUPAC4-tert-butyl-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide
SMILESCNC(=S)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C11H20N2S/c1-11(2,3)9-5-7-13(8-6-9)10(14)12-4/h5H,6-8H2,1-4H3,(H,12,14)
InChIKeyBPVGLXKKYZJVTM-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.17
Rot. Bonds

About 4-tert-butyl-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide

4-tert-butyl-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide (PubChem CID 10198239) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 4-tert-butyl-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide.

Molecular Properties

Compound Name4-tert-butyl-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide
PubChem CID10198239
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name4-tert-butyl-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide
SMILESCNC(=S)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C11H20N2S/c1-11(2,3)9-5-7-13(8-6-9)10(14)12-4/h5H,6-8H2,1-4H3,(H,12,14)
InChIKeyBPVGLXKKYZJVTM-UHFFFAOYSA-N
XLogP2.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide?
The IUPAC name of 4-tert-butyl-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide (CID 10198239) is 4-tert-butyl-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide.
What is the SMILES notation for 4-tert-butyl-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide?
The canonical SMILES for 4-tert-butyl-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide is CNC(=S)N1CC=C(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide?
The InChIKey is BPVGLXKKYZJVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-11(2,3)9-5-7-13(8-6-9)10(14)12-4/h5H,6-8H2,1-4H3,(H,12,14).
What are the key properties of 4-tert-butyl-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide?
4-tert-butyl-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide has a molecular weight of 212.36 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide is sourced from PubChem (CID 10198239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).