2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboximidamide

C15H19N5S — CID 62410324

IUPAC2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboximidamide
SMILES[H]/N=C(\N)c1cc2c(nc1Sc1cc(C)nn1C)CCCC2
InChIInChI=1S/C15H19N5S/c1-9-7-13(20(2)19-9)21-15-11(14(16)17)8-10-5-3-4-6-12(10)18-15/h7-8H,3-6H2,1-2H3,(H3,16,17)
InChIKeyRAEKZVPLKWKXEX-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.44
Rot. Bonds3

About 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboximidamide

2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboximidamide (PubChem CID 62410324) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboximidamide.

Molecular Properties

Compound Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboximidamide
PubChem CID62410324
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboximidamide
SMILES[H]/N=C(\N)c1cc2c(nc1Sc1cc(C)nn1C)CCCC2
InChIInChI=1S/C15H19N5S/c1-9-7-13(20(2)19-9)21-15-11(14(16)17)8-10-5-3-4-6-12(10)18-15/h7-8H,3-6H2,1-2H3,(H3,16,17)
InChIKeyRAEKZVPLKWKXEX-UHFFFAOYSA-N
XLogP2.44
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
The IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboximidamide (CID 62410324) is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboximidamide.
What is the SMILES notation for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
The canonical SMILES for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboximidamide is [H]/N=C(\N)c1cc2c(nc1Sc1cc(C)nn1C)CCCC2.
What is the InChIKey of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
The InChIKey is RAEKZVPLKWKXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5S/c1-9-7-13(20(2)19-9)21-15-11(14(16)17)8-10-5-3-4-6-12(10)18-15/h7-8H,3-6H2,1-2H3,(H3,16,17).
What are the key properties of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboximidamide has a molecular weight of 301.42 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboximidamide is sourced from PubChem (CID 62410324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).