3-[[1-methyl-5-(4-methylbenzenecarbothioyl)pyrrol-2-yl]methyl]-1H-pyridazin-6-one

C18H17N3OS — CID 54296979

IUPAC3-[[1-methyl-5-(4-methylbenzenecarbothioyl)pyrrol-2-yl]methyl]-1H-pyridazin-6-one
SMILESCc1ccc(C(=S)c2ccc(Cc3ccc(=O)[nH]n3)n2C)cc1
InChIInChI=1S/C18H17N3OS/c1-12-3-5-13(6-4-12)18(23)16-9-8-15(21(16)2)11-14-7-10-17(22)20-19-14/h3-10H,11H2,1-2H3,(H,20,22)
InChIKeySBLVMVJUJVJXKX-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.77
Rot. Bonds4

About 3-[[1-methyl-5-(4-methylbenzenecarbothioyl)pyrrol-2-yl]methyl]-1H-pyridazin-6-one

3-[[1-methyl-5-(4-methylbenzenecarbothioyl)pyrrol-2-yl]methyl]-1H-pyridazin-6-one (PubChem CID 54296979) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-[[1-methyl-5-(4-methylbenzenecarbothioyl)pyrrol-2-yl]methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[1-methyl-5-(4-methylbenzenecarbothioyl)pyrrol-2-yl]methyl]-1H-pyridazin-6-one
PubChem CID54296979
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name3-[[1-methyl-5-(4-methylbenzenecarbothioyl)pyrrol-2-yl]methyl]-1H-pyridazin-6-one
SMILESCc1ccc(C(=S)c2ccc(Cc3ccc(=O)[nH]n3)n2C)cc1
InChIInChI=1S/C18H17N3OS/c1-12-3-5-13(6-4-12)18(23)16-9-8-15(21(16)2)11-14-7-10-17(22)20-19-14/h3-10H,11H2,1-2H3,(H,20,22)
InChIKeySBLVMVJUJVJXKX-UHFFFAOYSA-N
XLogP2.77
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-methyl-5-(4-methylbenzenecarbothioyl)pyrrol-2-yl]methyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[[1-methyl-5-(4-methylbenzenecarbothioyl)pyrrol-2-yl]methyl]-1H-pyridazin-6-one (CID 54296979) is 3-[[1-methyl-5-(4-methylbenzenecarbothioyl)pyrrol-2-yl]methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[1-methyl-5-(4-methylbenzenecarbothioyl)pyrrol-2-yl]methyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[[1-methyl-5-(4-methylbenzenecarbothioyl)pyrrol-2-yl]methyl]-1H-pyridazin-6-one is Cc1ccc(C(=S)c2ccc(Cc3ccc(=O)[nH]n3)n2C)cc1.
What is the InChIKey of 3-[[1-methyl-5-(4-methylbenzenecarbothioyl)pyrrol-2-yl]methyl]-1H-pyridazin-6-one?
The InChIKey is SBLVMVJUJVJXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-12-3-5-13(6-4-12)18(23)16-9-8-15(21(16)2)11-14-7-10-17(22)20-19-14/h3-10H,11H2,1-2H3,(H,20,22).
What are the key properties of 3-[[1-methyl-5-(4-methylbenzenecarbothioyl)pyrrol-2-yl]methyl]-1H-pyridazin-6-one?
3-[[1-methyl-5-(4-methylbenzenecarbothioyl)pyrrol-2-yl]methyl]-1H-pyridazin-6-one has a molecular weight of 323.42 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methyl-5-(4-methylbenzenecarbothioyl)pyrrol-2-yl]methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 54296979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).