2,6-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carbothioamide

C13H17N5OS — CID 106418028

IUPAC2,6-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carbothioamide
SMILESCc1cc(NCCc2noc(C)n2)c(C(N)=S)c(C)n1
InChIInChI=1S/C13H17N5OS/c1-7-6-10(12(13(14)20)8(2)16-7)15-5-4-11-17-9(3)19-18-11/h6H,4-5H2,1-3H3,(H2,14,20)(H,15,16)
InChIKeyJWSKYWKTUDCPLV-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.68
Rot. Bonds5

About 2,6-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carbothioamide

2,6-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carbothioamide (PubChem CID 106418028) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 2,6-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carbothioamide
PubChem CID106418028
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name2,6-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carbothioamide
SMILESCc1cc(NCCc2noc(C)n2)c(C(N)=S)c(C)n1
InChIInChI=1S/C13H17N5OS/c1-7-6-10(12(13(14)20)8(2)16-7)15-5-4-11-17-9(3)19-18-11/h6H,4-5H2,1-3H3,(H2,14,20)(H,15,16)
InChIKeyJWSKYWKTUDCPLV-UHFFFAOYSA-N
XLogP1.68
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carboxylic acid
CID 106423238
4-[2-(dimethylamino)ethylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060049
4-(ethylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81060050
5-fluoro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
CID 106418026
2,6-dimethyl-4-(octylamino)pyridine-3-carbothioamide
CID 115568255
3-fluoro-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
CID 106418060
2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide
CID 81053938
2,6-dimethyl-4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carbothioamide
CID 81054278
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 106372577
4-(2,3-dimethylbutylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81054632
2,6-dimethyl-4-(2-methylbutylamino)pyridine-3-carbothioamide
CID 81054421
2,6-dimethyl-4-(oxolan-2-ylmethylamino)pyridine-3-carbothioamide
CID 81061188

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carbothioamide?
The IUPAC name of 2,6-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carbothioamide (CID 106418028) is 2,6-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carbothioamide?
The canonical SMILES for 2,6-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carbothioamide is Cc1cc(NCCc2noc(C)n2)c(C(N)=S)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carbothioamide?
The InChIKey is JWSKYWKTUDCPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-7-6-10(12(13(14)20)8(2)16-7)15-5-4-11-17-9(3)19-18-11/h6H,4-5H2,1-3H3,(H2,14,20)(H,15,16).
What are the key properties of 2,6-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carbothioamide?
2,6-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carbothioamide has a molecular weight of 291.38 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carbothioamide is sourced from PubChem (CID 106418028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).