N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-(2-oxoethyl)piperazine-1-carbothioamide

C23H32N6O2S — CID 173382973

IUPACN-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-(2-oxoethyl)piperazine-1-carbothioamide
SMILESCC(=NNC(=S)N1CCN(CC=O)CC1)c1c(C)[nH]n(-c2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C23H32N6O2S/c1-16(24-25-22(32)28-12-10-27(11-13-28)14-15-30)20-17(2)26-29(21(20)31)19-8-6-18(7-9-19)23(3,4)5/h6-9,15,26H,10-14H2,1-5H3,(H,25,32)
InChIKeyWINPYPOWTPYZRA-UHFFFAOYSA-N
MW456.62 g/mol
LogP2.19
Rot. Bonds5

About N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-(2-oxoethyl)piperazine-1-carbothioamide

N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-(2-oxoethyl)piperazine-1-carbothioamide (PubChem CID 173382973) has the molecular formula C23H32N6O2S and a molecular weight of 456.62 g/mol. Its IUPAC name is N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-(2-oxoethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-(2-oxoethyl)piperazine-1-carbothioamide
PubChem CID173382973
Molecular FormulaC23H32N6O2S
Molecular Weight456.62 g/mol
Exact Mass456.23
IUPAC NameN-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-(2-oxoethyl)piperazine-1-carbothioamide
SMILESCC(=NNC(=S)N1CCN(CC=O)CC1)c1c(C)[nH]n(-c2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C23H32N6O2S/c1-16(24-25-22(32)28-12-10-27(11-13-28)14-15-30)20-17(2)26-29(21(20)31)19-8-6-18(7-9-19)23(3,4)5/h6-9,15,26H,10-14H2,1-5H3,(H,25,32)
InChIKeyWINPYPOWTPYZRA-UHFFFAOYSA-N
XLogP2.19
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-(2-oxoethyl)piperazine-1-carbothioamide?
The IUPAC name of N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-(2-oxoethyl)piperazine-1-carbothioamide (CID 173382973) is N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-(2-oxoethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-(2-oxoethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-(2-oxoethyl)piperazine-1-carbothioamide is CC(=NNC(=S)N1CCN(CC=O)CC1)c1c(C)[nH]n(-c2ccc(C(C)(C)C)cc2)c1=O.
What is the InChIKey of N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-(2-oxoethyl)piperazine-1-carbothioamide?
The InChIKey is WINPYPOWTPYZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2S/c1-16(24-25-22(32)28-12-10-27(11-13-28)14-15-30)20-17(2)26-29(21(20)31)19-8-6-18(7-9-19)23(3,4)5/h6-9,15,26H,10-14H2,1-5H3,(H,25,32).
What are the key properties of N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-(2-oxoethyl)piperazine-1-carbothioamide?
N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-(2-oxoethyl)piperazine-1-carbothioamide has a molecular weight of 456.62 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-(2-oxoethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 173382973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).