methyl 4-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]carbamothioyl-ethylamino]-2-methylbutanoate

C23H33N5O3S — CID 173382979

IUPACmethyl 4-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]carbamothioyl-ethylamino]-2-methylbutanoate
SMILESCCN(CCC(C)C(=O)OC)C(=S)NN=C(C)c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C23H33N5O3S/c1-8-27(12-11-15(3)22(30)31-7)23(32)25-24-17(5)20-18(6)26-28(21(20)29)19-10-9-14(2)16(4)13-19/h9-10,13,15,26H,8,11-12H2,1-7H3,(H,25,32)
InChIKeyYDEZLNOUMJUHIX-UHFFFAOYSA-N
MW459.62 g/mol
LogP3.21
Rot. Bonds8

About methyl 4-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]carbamothioyl-ethylamino]-2-methylbutanoate

methyl 4-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]carbamothioyl-ethylamino]-2-methylbutanoate (PubChem CID 173382979) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is methyl 4-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]carbamothioyl-ethylamino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]carbamothioyl-ethylamino]-2-methylbutanoate
PubChem CID173382979
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Namemethyl 4-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]carbamothioyl-ethylamino]-2-methylbutanoate
SMILESCCN(CCC(C)C(=O)OC)C(=S)NN=C(C)c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C23H33N5O3S/c1-8-27(12-11-15(3)22(30)31-7)23(32)25-24-17(5)20-18(6)26-28(21(20)29)19-10-9-14(2)16(4)13-19/h9-10,13,15,26H,8,11-12H2,1-7H3,(H,25,32)
InChIKeyYDEZLNOUMJUHIX-UHFFFAOYSA-N
XLogP3.21
TPSA91.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]carbamothioyl-ethylamino]-2-methylbutanoate?
The IUPAC name of methyl 4-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]carbamothioyl-ethylamino]-2-methylbutanoate (CID 173382979) is methyl 4-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]carbamothioyl-ethylamino]-2-methylbutanoate.
What is the SMILES notation for methyl 4-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]carbamothioyl-ethylamino]-2-methylbutanoate?
The canonical SMILES for methyl 4-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]carbamothioyl-ethylamino]-2-methylbutanoate is CCN(CCC(C)C(=O)OC)C(=S)NN=C(C)c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O.
What is the InChIKey of methyl 4-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]carbamothioyl-ethylamino]-2-methylbutanoate?
The InChIKey is YDEZLNOUMJUHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-8-27(12-11-15(3)22(30)31-7)23(32)25-24-17(5)20-18(6)26-28(21(20)29)19-10-9-14(2)16(4)13-19/h9-10,13,15,26H,8,11-12H2,1-7H3,(H,25,32).
What are the key properties of methyl 4-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]carbamothioyl-ethylamino]-2-methylbutanoate?
methyl 4-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]carbamothioyl-ethylamino]-2-methylbutanoate has a molecular weight of 459.62 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]carbamothioyl-ethylamino]-2-methylbutanoate is sourced from PubChem (CID 173382979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).