4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one

C18H23N3O3S — CID 58308388

IUPAC4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCc1ccc(C(=O)c2c[nH]n(C)c2=O)c(C)c1N=S1(=O)CCCCC1
InChIInChI=1S/C18H23N3O3S/c1-12-7-8-14(17(22)15-11-19-21(3)18(15)23)13(2)16(12)20-25(24)9-5-4-6-10-25/h7-8,11,19H,4-6,9-10H2,1-3H3
InChIKeyAWRNPRISMPHTNA-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.84
Rot. Bonds3

About 4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one

4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 58308388) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID58308388
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCc1ccc(C(=O)c2c[nH]n(C)c2=O)c(C)c1N=S1(=O)CCCCC1
InChIInChI=1S/C18H23N3O3S/c1-12-7-8-14(17(22)15-11-19-21(3)18(15)23)13(2)16(12)20-25(24)9-5-4-6-10-25/h7-8,11,19H,4-6,9-10H2,1-3H3
InChIKeyAWRNPRISMPHTNA-UHFFFAOYSA-N
XLogP2.84
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (CID 58308388) is 4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one is Cc1ccc(C(=O)c2c[nH]n(C)c2=O)c(C)c1N=S1(=O)CCCCC1.
What is the InChIKey of 4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is AWRNPRISMPHTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-12-7-8-14(17(22)15-11-19-21(3)18(15)23)13(2)16(12)20-25(24)9-5-4-6-10-25/h7-8,11,19H,4-6,9-10H2,1-3H3.
What are the key properties of 4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 361.47 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 58308388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).