[4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]-prop-2-ynylcarbamothioic S-acid

C15H13N3O2S — CID 88729682

IUPAC[4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]-prop-2-ynylcarbamothioic S-acid
SMILESC#CCN(C(=O)S)c1ccc(-c2n[nH]c(=O)cc2C)cc1
InChIInChI=1S/C15H13N3O2S/c1-3-8-18(15(20)21)12-6-4-11(5-7-12)14-10(2)9-13(19)16-17-14/h1,4-7,9H,8H2,2H3,(H,16,19)(H,20,21)
InChIKeyMIMPSROREIKXEC-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.23
Rot. Bonds3

About [4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]-prop-2-ynylcarbamothioic S-acid

[4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]-prop-2-ynylcarbamothioic S-acid (PubChem CID 88729682) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is [4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]-prop-2-ynylcarbamothioic S-acid.

Molecular Properties

Compound Name[4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]-prop-2-ynylcarbamothioic S-acid
PubChem CID88729682
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name[4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]-prop-2-ynylcarbamothioic S-acid
SMILESC#CCN(C(=O)S)c1ccc(-c2n[nH]c(=O)cc2C)cc1
InChIInChI=1S/C15H13N3O2S/c1-3-8-18(15(20)21)12-6-4-11(5-7-12)14-10(2)9-13(19)16-17-14/h1,4-7,9H,8H2,2H3,(H,16,19)(H,20,21)
InChIKeyMIMPSROREIKXEC-UHFFFAOYSA-N
XLogP2.23
TPSA66.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]-prop-2-ynylcarbamothioic S-acid?
The IUPAC name of [4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]-prop-2-ynylcarbamothioic S-acid (CID 88729682) is [4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]-prop-2-ynylcarbamothioic S-acid.
What is the SMILES notation for [4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]-prop-2-ynylcarbamothioic S-acid?
The canonical SMILES for [4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]-prop-2-ynylcarbamothioic S-acid is C#CCN(C(=O)S)c1ccc(-c2n[nH]c(=O)cc2C)cc1.
What is the InChIKey of [4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]-prop-2-ynylcarbamothioic S-acid?
The InChIKey is MIMPSROREIKXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-3-8-18(15(20)21)12-6-4-11(5-7-12)14-10(2)9-13(19)16-17-14/h1,4-7,9H,8H2,2H3,(H,16,19)(H,20,21).
What are the key properties of [4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]-prop-2-ynylcarbamothioic S-acid?
[4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]-prop-2-ynylcarbamothioic S-acid has a molecular weight of 299.36 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]-prop-2-ynylcarbamothioic S-acid is sourced from PubChem (CID 88729682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).