5-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phthalazin-1-yl]-2-methylbenzenethiol

C22H19N3S2 — CID 142599528

IUPAC5-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phthalazin-1-yl]-2-methylbenzenethiol
SMILESCc1cc(C)nc(Sc2nnc(-c3ccc(C)c(S)c3)c3ccccc23)c1
InChIInChI=1S/C22H19N3S2/c1-13-10-15(3)23-20(11-13)27-22-18-7-5-4-6-17(18)21(24-25-22)16-9-8-14(2)19(26)12-16/h4-12,26H,1-3H3
InChIKeyAZCSENSKEBEGIH-UHFFFAOYSA-N
MW389.55 g/mol
LogP6.06
Rot. Bonds3

About 5-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phthalazin-1-yl]-2-methylbenzenethiol

5-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phthalazin-1-yl]-2-methylbenzenethiol (PubChem CID 142599528) has the molecular formula C22H19N3S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is 5-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phthalazin-1-yl]-2-methylbenzenethiol.

Molecular Properties

Compound Name5-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phthalazin-1-yl]-2-methylbenzenethiol
PubChem CID142599528
Molecular FormulaC22H19N3S2
Molecular Weight389.55 g/mol
Exact Mass389.10
IUPAC Name5-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phthalazin-1-yl]-2-methylbenzenethiol
SMILESCc1cc(C)nc(Sc2nnc(-c3ccc(C)c(S)c3)c3ccccc23)c1
InChIInChI=1S/C22H19N3S2/c1-13-10-15(3)23-20(11-13)27-22-18-7-5-4-6-17(18)21(24-25-22)16-9-8-14(2)19(26)12-16/h4-12,26H,1-3H3
InChIKeyAZCSENSKEBEGIH-UHFFFAOYSA-N
XLogP6.06
TPSA38.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.55
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phthalazin-1-yl]-2-methylbenzenethiol?
The IUPAC name of 5-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phthalazin-1-yl]-2-methylbenzenethiol (CID 142599528) is 5-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phthalazin-1-yl]-2-methylbenzenethiol.
What is the SMILES notation for 5-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phthalazin-1-yl]-2-methylbenzenethiol?
The canonical SMILES for 5-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phthalazin-1-yl]-2-methylbenzenethiol is Cc1cc(C)nc(Sc2nnc(-c3ccc(C)c(S)c3)c3ccccc23)c1.
What is the InChIKey of 5-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phthalazin-1-yl]-2-methylbenzenethiol?
The InChIKey is AZCSENSKEBEGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3S2/c1-13-10-15(3)23-20(11-13)27-22-18-7-5-4-6-17(18)21(24-25-22)16-9-8-14(2)19(26)12-16/h4-12,26H,1-3H3.
What are the key properties of 5-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phthalazin-1-yl]-2-methylbenzenethiol?
5-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phthalazin-1-yl]-2-methylbenzenethiol has a molecular weight of 389.55 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phthalazin-1-yl]-2-methylbenzenethiol is sourced from PubChem (CID 142599528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).