2-(4-hydroxy-4-methylazepan-1-yl)-4,6-dimethylpyridine-3-carbothioamide

C15H23N3OS — CID 107404636

IUPAC2-(4-hydroxy-4-methylazepan-1-yl)-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(N2CCCC(C)(O)CC2)n1
InChIInChI=1S/C15H23N3OS/c1-10-9-11(2)17-14(12(10)13(16)20)18-7-4-5-15(3,19)6-8-18/h9,19H,4-8H2,1-3H3,(H2,16,20)
InChIKeyRYJNLZIEMNCOPQ-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.07
Rot. Bonds2

About 2-(4-hydroxy-4-methylazepan-1-yl)-4,6-dimethylpyridine-3-carbothioamide

2-(4-hydroxy-4-methylazepan-1-yl)-4,6-dimethylpyridine-3-carbothioamide (PubChem CID 107404636) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 2-(4-hydroxy-4-methylazepan-1-yl)-4,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(4-hydroxy-4-methylazepan-1-yl)-4,6-dimethylpyridine-3-carbothioamide
PubChem CID107404636
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name2-(4-hydroxy-4-methylazepan-1-yl)-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(N2CCCC(C)(O)CC2)n1
InChIInChI=1S/C15H23N3OS/c1-10-9-11(2)17-14(12(10)13(16)20)18-7-4-5-15(3,19)6-8-18/h9,19H,4-8H2,1-3H3,(H2,16,20)
InChIKeyRYJNLZIEMNCOPQ-UHFFFAOYSA-N
XLogP2.07
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-hydroxy-4-methylazepan-1-yl)-4,6-dimethylpyridine-3-carbothioamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(4,4-dimethylpiperidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
CID 62930076
4-(4-hydroxy-4-methylpiperidin-1-yl)-2,6-dimethylpyridine-3-carbothioamide
CID 81115324
2-(4,4-dimethylazepan-1-yl)-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide
CID 77064472
2-(4-ethylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
CID 61177677
4,6-dimethyl-2-pyrrolidin-1-ylpyridine-3-carboximidamide
CID 61175006
2-(4-butan-2-ylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
CID 62776397
2-(azepan-1-yl)-4,6-dimethylpyridine-3-carboxamide
CID 17436858
2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4,6-dimethylpyridine-3-carboxylic acid
CID 103356454
2-(4-hydroxy-3-methylpiperidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
CID 114678636
2-(3,3-dimethylpiperidin-1-yl)-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide
CID 77016584
2-[4-(methoxymethyl)piperidin-1-yl]-4,6-dimethylpyridine-3-carbothioamide
CID 63977859
2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
CID 63605748

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)-4,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)-4,6-dimethylpyridine-3-carbothioamide (CID 107404636) is 2-(4-hydroxy-4-methylazepan-1-yl)-4,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 2-(4-hydroxy-4-methylazepan-1-yl)-4,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 2-(4-hydroxy-4-methylazepan-1-yl)-4,6-dimethylpyridine-3-carbothioamide is Cc1cc(C)c(C(N)=S)c(N2CCCC(C)(O)CC2)n1.
What is the InChIKey of 2-(4-hydroxy-4-methylazepan-1-yl)-4,6-dimethylpyridine-3-carbothioamide?
The InChIKey is RYJNLZIEMNCOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-10-9-11(2)17-14(12(10)13(16)20)18-7-4-5-15(3,19)6-8-18/h9,19H,4-8H2,1-3H3,(H2,16,20).
What are the key properties of 2-(4-hydroxy-4-methylazepan-1-yl)-4,6-dimethylpyridine-3-carbothioamide?
2-(4-hydroxy-4-methylazepan-1-yl)-4,6-dimethylpyridine-3-carbothioamide has a molecular weight of 293.44 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4-methylazepan-1-yl)-4,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 107404636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).