2,6-dimethyl-4-(octylamino)pyridine-3-carbothioamide

C16H27N3S — CID 115568255

IUPAC2,6-dimethyl-4-(octylamino)pyridine-3-carbothioamide
SMILESCCCCCCCCNc1cc(C)nc(C)c1C(N)=S
InChIInChI=1S/C16H27N3S/c1-4-5-6-7-8-9-10-18-14-11-12(2)19-13(3)15(14)16(17)20/h11H,4-10H2,1-3H3,(H2,17,20)(H,18,19)
InChIKeyDLPYOTXQVCSFKD-UHFFFAOYSA-N
MW293.48 g/mol
LogP4.11
Rot. Bonds9

About 2,6-dimethyl-4-(octylamino)pyridine-3-carbothioamide

2,6-dimethyl-4-(octylamino)pyridine-3-carbothioamide (PubChem CID 115568255) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is 2,6-dimethyl-4-(octylamino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-4-(octylamino)pyridine-3-carbothioamide
PubChem CID115568255
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC Name2,6-dimethyl-4-(octylamino)pyridine-3-carbothioamide
SMILESCCCCCCCCNc1cc(C)nc(C)c1C(N)=S
InChIInChI=1S/C16H27N3S/c1-4-5-6-7-8-9-10-18-14-11-12(2)19-13(3)15(14)16(17)20/h11H,4-10H2,1-3H3,(H2,17,20)(H,18,19)
InChIKeyDLPYOTXQVCSFKD-UHFFFAOYSA-N
XLogP4.11
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,6-dimethyl-4-(octylamino)pyridine-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

4-(ethylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81060050
2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide
CID 81053938
4-(hexylamino)-2,6-dimethylpyridine-3-carboxylic acid
CID 81053067
4-[2-(dimethylamino)ethylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060049
2,6-dimethyl-4-(2-methylpentan-2-ylamino)pyridine-3-carbothioamide
CID 113471759
2,6-dimethyl-4-(2-methylbutylamino)pyridine-3-carbothioamide
CID 81054421
4-[2-(2-methoxyethoxy)ethylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81053930
2,6-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carbothioamide
CID 106418028
4-(2,3-dimethylbutylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81054632
4-(cyclopropylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81061276
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 106372577
2,6-dimethyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-3-carbothioamide
CID 81053939

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(octylamino)pyridine-3-carbothioamide?
The IUPAC name of 2,6-dimethyl-4-(octylamino)pyridine-3-carbothioamide (CID 115568255) is 2,6-dimethyl-4-(octylamino)pyridine-3-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-4-(octylamino)pyridine-3-carbothioamide?
The canonical SMILES for 2,6-dimethyl-4-(octylamino)pyridine-3-carbothioamide is CCCCCCCCNc1cc(C)nc(C)c1C(N)=S.
What is the InChIKey of 2,6-dimethyl-4-(octylamino)pyridine-3-carbothioamide?
The InChIKey is DLPYOTXQVCSFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S/c1-4-5-6-7-8-9-10-18-14-11-12(2)19-13(3)15(14)16(17)20/h11H,4-10H2,1-3H3,(H2,17,20)(H,18,19).
What are the key properties of 2,6-dimethyl-4-(octylamino)pyridine-3-carbothioamide?
2,6-dimethyl-4-(octylamino)pyridine-3-carbothioamide has a molecular weight of 293.48 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(octylamino)pyridine-3-carbothioamide is sourced from PubChem (CID 115568255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).