N-cyclohexyl-4-thiophen-2-ylphthalazin-1-amine

C18H19N3S — CID 704890

IUPACN-cyclohexyl-4-thiophen-2-ylphthalazin-1-amine
SMILESc1csc(-c2nnc(NC3CCCCC3)c3ccccc23)c1
InChIInChI=1S/C18H19N3S/c1-2-7-13(8-3-1)19-18-15-10-5-4-9-14(15)17(20-21-18)16-11-6-12-22-16/h4-6,9-13H,1-3,7-8H2,(H,19,21)
InChIKeyVUJCLARPPNHXFK-UHFFFAOYSA-N
MW309.44 g/mol
LogP5.10
Rot. Bonds3

About N-cyclohexyl-4-thiophen-2-ylphthalazin-1-amine

N-cyclohexyl-4-thiophen-2-ylphthalazin-1-amine (PubChem CID 704890) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is N-cyclohexyl-4-thiophen-2-ylphthalazin-1-amine.

Molecular Properties

Compound NameN-cyclohexyl-4-thiophen-2-ylphthalazin-1-amine
PubChem CID704890
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC NameN-cyclohexyl-4-thiophen-2-ylphthalazin-1-amine
SMILESc1csc(-c2nnc(NC3CCCCC3)c3ccccc23)c1
InChIInChI=1S/C18H19N3S/c1-2-7-13(8-3-1)19-18-15-10-5-4-9-14(15)17(20-21-18)16-11-6-12-22-16/h4-6,9-13H,1-3,7-8H2,(H,19,21)
InChIKeyVUJCLARPPNHXFK-UHFFFAOYSA-N
XLogP5.10
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.44
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-thiophen-2-ylphthalazin-1-amine?
The IUPAC name of N-cyclohexyl-4-thiophen-2-ylphthalazin-1-amine (CID 704890) is N-cyclohexyl-4-thiophen-2-ylphthalazin-1-amine.
What is the SMILES notation for N-cyclohexyl-4-thiophen-2-ylphthalazin-1-amine?
The canonical SMILES for N-cyclohexyl-4-thiophen-2-ylphthalazin-1-amine is c1csc(-c2nnc(NC3CCCCC3)c3ccccc23)c1.
What is the InChIKey of N-cyclohexyl-4-thiophen-2-ylphthalazin-1-amine?
The InChIKey is VUJCLARPPNHXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-2-7-13(8-3-1)19-18-15-10-5-4-9-14(15)17(20-21-18)16-11-6-12-22-16/h4-6,9-13H,1-3,7-8H2,(H,19,21).
What are the key properties of N-cyclohexyl-4-thiophen-2-ylphthalazin-1-amine?
N-cyclohexyl-4-thiophen-2-ylphthalazin-1-amine has a molecular weight of 309.44 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-thiophen-2-ylphthalazin-1-amine is sourced from PubChem (CID 704890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).