2,6-dimethyl-4-(pyridin-3-ylmethylamino)pyridine-3-carbothioamide

C14H16N4S — CID 81053983

IUPAC2,6-dimethyl-4-(pyridin-3-ylmethylamino)pyridine-3-carbothioamide
SMILESCc1cc(NCc2cccnc2)c(C(N)=S)c(C)n1
InChIInChI=1S/C14H16N4S/c1-9-6-12(13(14(15)19)10(2)18-9)17-8-11-4-3-5-16-7-11/h3-7H,8H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyVNGBJVNOWDBLRL-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.34
Rot. Bonds4

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

2,6-dimethyl-4-(pyridin-3-ylmethylamino)pyridine-3-carbothioamide (PubChem CID 81053983) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 2,6-dimethyl-4-(pyridin-3-ylmethylamino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-4-(pyridin-3-ylmethylamino)pyridine-3-carbothioamide
PubChem CID81053983
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name2,6-dimethyl-4-(pyridin-3-ylmethylamino)pyridine-3-carbothioamide
SMILESCc1cc(NCc2cccnc2)c(C(N)=S)c(C)n1
InChIInChI=1S/C14H16N4S/c1-9-6-12(13(14(15)19)10(2)18-9)17-8-11-4-3-5-16-7-11/h3-7H,8H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyVNGBJVNOWDBLRL-UHFFFAOYSA-N
XLogP2.34
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4-(pyridazin-3-ylmethylamino)pyridine-3-carbothioamide
CID 106896306
4-(ethylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81060050
5,6-dimethyl-N-(pyridin-3-ylmethyl)-1,2,4-triazin-3-amine
CID 114383128
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 106372577
2,6-dimethyl-4-(2-phenylpropylamino)pyridine-3-carbothioamide
CID 104591581
2-methyl-N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 75356077
5-fluoro-2-(pyridin-3-ylmethylamino)benzenecarbothioamide
CID 63672661
7-chloro-2-methyl-N-(pyridin-3-ylmethyl)quinolin-4-amine
CID 719910
2,6-dimethyl-4-(octylamino)pyridine-3-carbothioamide
CID 115568255
2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide
CID 81053938
2,6-dimethyl-4-(2-methylpentan-2-ylamino)pyridine-3-carbothioamide
CID 113471759
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-(pyridin-3-ylmethylamino)pyridine-3-carbothioamide?
The IUPAC name of 2,6-dimethyl-4-(pyridin-3-ylmethylamino)pyridine-3-carbothioamide (CID 81053983) is 2,6-dimethyl-4-(pyridin-3-ylmethylamino)pyridine-3-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-4-(pyridin-3-ylmethylamino)pyridine-3-carbothioamide?
The canonical SMILES for 2,6-dimethyl-4-(pyridin-3-ylmethylamino)pyridine-3-carbothioamide is Cc1cc(NCc2cccnc2)c(C(N)=S)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-(pyridin-3-ylmethylamino)pyridine-3-carbothioamide?
The InChIKey is VNGBJVNOWDBLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-9-6-12(13(14(15)19)10(2)18-9)17-8-11-4-3-5-16-7-11/h3-7H,8H2,1-2H3,(H2,15,19)(H,17,18).
What are the key properties of 2,6-dimethyl-4-(pyridin-3-ylmethylamino)pyridine-3-carbothioamide?
2,6-dimethyl-4-(pyridin-3-ylmethylamino)pyridine-3-carbothioamide has a molecular weight of 272.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(pyridin-3-ylmethylamino)pyridine-3-carbothioamide is sourced from PubChem (CID 81053983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).