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

C16H19N3OS — CID 81037735

IUPAC2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carbothioamide
SMILESCc1cc(OCCCc2ccncc2)c(C(N)=S)c(C)n1
InChIInChI=1S/C16H19N3OS/c1-11-10-14(15(16(17)21)12(2)19-11)20-9-3-4-13-5-7-18-8-6-13/h5-8,10H,3-4,9H2,1-2H3,(H2,17,21)
InChIKeyMLQZNAWANNQMML-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.74
Rot. Bonds6

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

2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carbothioamide (PubChem CID 81037735) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carbothioamide
PubChem CID81037735
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carbothioamide
SMILESCc1cc(OCCCc2ccncc2)c(C(N)=S)c(C)n1
InChIInChI=1S/C16H19N3OS/c1-11-10-14(15(16(17)21)12(2)19-11)20-9-3-4-13-5-7-18-8-6-13/h5-8,10H,3-4,9H2,1-2H3,(H2,17,21)
InChIKeyMLQZNAWANNQMML-UHFFFAOYSA-N
XLogP2.74
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carboximidamide
CID 81036309
2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carboxylic acid
CID 81037807
2,6-dimethyl-4-(3-phenylpropoxy)pyridine-3-carboximidamide
CID 81036918
4-[2-[cyclopropyl(methyl)amino]ethoxy]-2,6-dimethylpyridine-3-carbothioamide
CID 102740130
2,6-dimethyl-4-(4-propylphenoxy)pyridine-3-carbothioamide
CID 81035299
3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide
CID 63087479
2,6-dimethyl-4-[(2-methyl-3-pyridinyl)oxy]pyridine-3-carbothioamide
CID 81054092
[6-methyl-4-(3-pyridin-4-ylpropoxy)-3-pyridinyl]methanamine
CID 81254097
4-methyl-2-(3-pyridin-4-ylpropoxy)benzenecarboximidamide
CID 62308690
N'-hydroxy-6-methyl-2-(3-pyridin-4-ylpropoxy)pyrimidine-4-carboximidamide
CID 136907231
5-(chloromethyl)-2-methyl-4-(3-pyridin-4-ylpropoxy)pyridine
CID 81235009
2,6-dimethyl-4-[(1-methylpiperidin-2-yl)methoxy]pyridine-3-carbothioamide
CID 81054789

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carbothioamide?
The IUPAC name of 2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carbothioamide (CID 81037735) is 2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carbothioamide?
The canonical SMILES for 2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carbothioamide is Cc1cc(OCCCc2ccncc2)c(C(N)=S)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carbothioamide?
The InChIKey is MLQZNAWANNQMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-11-10-14(15(16(17)21)12(2)19-11)20-9-3-4-13-5-7-18-8-6-13/h5-8,10H,3-4,9H2,1-2H3,(H2,17,21).
What are the key properties of 2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carbothioamide?
2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carbothioamide has a molecular weight of 301.42 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carbothioamide is sourced from PubChem (CID 81037735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).