4-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethylbenzoyl]-2-methyl-1H-pyrazol-3-one

C15H19N3O3S — CID 58308345

IUPAC4-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCc1ccc(C(=O)c2c[nH]n(C)c2=O)c(C)c1N=S(C)(C)=O
InChIInChI=1S/C15H19N3O3S/c1-9-6-7-11(10(2)13(9)17-22(4,5)21)14(19)12-8-16-18(3)15(12)20/h6-8,16H,1-5H3
InChIKeyROVUDVRJFXCZSU-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.92
Rot. Bonds3

About 4-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethylbenzoyl]-2-methyl-1H-pyrazol-3-one

4-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethylbenzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 58308345) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 4-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethylbenzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethylbenzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID58308345
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name4-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCc1ccc(C(=O)c2c[nH]n(C)c2=O)c(C)c1N=S(C)(C)=O
InChIInChI=1S/C15H19N3O3S/c1-9-6-7-11(10(2)13(9)17-22(4,5)21)14(19)12-8-16-18(3)15(12)20/h6-8,16H,1-5H3
InChIKeyROVUDVRJFXCZSU-UHFFFAOYSA-N
XLogP1.92
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethylbenzoyl]-2-methyl-1H-pyrazol-3-one (CID 58308345) is 4-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethylbenzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethylbenzoyl]-2-methyl-1H-pyrazol-3-one is Cc1ccc(C(=O)c2c[nH]n(C)c2=O)c(C)c1N=S(C)(C)=O.
What is the InChIKey of 4-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is ROVUDVRJFXCZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-9-6-7-11(10(2)13(9)17-22(4,5)21)14(19)12-8-16-18(3)15(12)20/h6-8,16H,1-5H3.
What are the key properties of 4-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethylbenzoyl]-2-methyl-1H-pyrazol-3-one?
4-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethylbenzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 321.40 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethylbenzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 58308345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).