6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridine-2-carboximidamide

C13H20N4S — CID 107455450

IUPAC6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CCSC(C)(C)CC2)n1
InChIInChI=1S/C13H20N4S/c1-13(2)6-7-17(8-9-18-13)11-5-3-4-10(16-11)12(14)15/h3-5H,6-9H2,1-2H3,(H3,14,15)
InChIKeyFBSGDQJPHFRQRA-UHFFFAOYSA-N
MW264.40 g/mol
LogP2.09
Rot. Bonds2

About 6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridine-2-carboximidamide

6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridine-2-carboximidamide (PubChem CID 107455450) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridine-2-carboximidamide.

Molecular Properties

Compound Name6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridine-2-carboximidamide
PubChem CID107455450
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CCSC(C)(C)CC2)n1
InChIInChI=1S/C13H20N4S/c1-13(2)6-7-17(8-9-18-13)11-5-3-4-10(16-11)12(14)15/h3-5H,6-9H2,1-2H3,(H3,14,15)
InChIKeyFBSGDQJPHFRQRA-UHFFFAOYSA-N
XLogP2.09
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-(4,4-diethylpiperidin-1-yl)pyridine-2-carboximidamide
CID 64596347
6-(4-tert-butylpiperazin-1-yl)pyridine-2-carboximidamide
CID 64594178
6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-2-carboximidamide
CID 64594944
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylpyridine-3-carboximidamide
CID 107455502
4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarboximidamide
CID 107455465
pyridine-2,6-dicarboximidamide
CID 23373306
6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyridine-2-carboximidamide
CID 64596150
6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpyrimidin-4-amine
CID 107460206
6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]pyridine-2-carboximidamide
CID 114797876
6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457863
2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidine-4-carboximidamide
CID 107550631
6-(2,3-dihydroindol-1-yl)pyridine-2-carboximidamide
CID 64595927

Frequently Asked Questions

What is the IUPAC name of 6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridine-2-carboximidamide?
The IUPAC name of 6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridine-2-carboximidamide (CID 107455450) is 6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridine-2-carboximidamide.
What is the SMILES notation for 6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridine-2-carboximidamide?
The canonical SMILES for 6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridine-2-carboximidamide is [H]/N=C(\N)c1cccc(N2CCSC(C)(C)CC2)n1.
What is the InChIKey of 6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridine-2-carboximidamide?
The InChIKey is FBSGDQJPHFRQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-13(2)6-7-17(8-9-18-13)11-5-3-4-10(16-11)12(14)15/h3-5H,6-9H2,1-2H3,(H3,14,15).
What are the key properties of 6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridine-2-carboximidamide?
6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridine-2-carboximidamide has a molecular weight of 264.40 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridine-2-carboximidamide is sourced from PubChem (CID 107455450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).