1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea

C28H33N5O4S — CID 4187182

IUPAC1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea
SMILESCCCCOc1ccc(N2C(=O)CC(N(Cc3cn(C)nc3C)C(=S)Nc3ccccc3OC)C2=O)cc1
InChIInChI=1S/C28H33N5O4S/c1-5-6-15-37-22-13-11-21(12-14-22)33-26(34)16-24(27(33)35)32(18-20-17-31(3)30-19(20)2)28(38)29-23-9-7-8-10-25(23)36-4/h7-14,17,24H,5-6,15-16,18H2,1-4H3,(H,29,38)
InChIKeyBLIMOACSQMGGMP-UHFFFAOYSA-N
MW535.67 g/mol
LogP4.45
Rot. Bonds10

About 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea

1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea (PubChem CID 4187182) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea
PubChem CID4187182
Molecular FormulaC28H33N5O4S
Molecular Weight535.67 g/mol
Exact Mass535.23
IUPAC Name1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea
SMILESCCCCOc1ccc(N2C(=O)CC(N(Cc3cn(C)nc3C)C(=S)Nc3ccccc3OC)C2=O)cc1
InChIInChI=1S/C28H33N5O4S/c1-5-6-15-37-22-13-11-21(12-14-22)33-26(34)16-24(27(33)35)32(18-20-17-31(3)30-19(20)2)28(38)29-23-9-7-8-10-25(23)36-4/h7-14,17,24H,5-6,15-16,18H2,1-4H3,(H,29,38)
InChIKeyBLIMOACSQMGGMP-UHFFFAOYSA-N
XLogP4.45
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea (CID 4187182) is 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea is CCCCOc1ccc(N2C(=O)CC(N(Cc3cn(C)nc3C)C(=S)Nc3ccccc3OC)C2=O)cc1.
What is the InChIKey of 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea?
The InChIKey is BLIMOACSQMGGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-5-6-15-37-22-13-11-21(12-14-22)33-26(34)16-24(27(33)35)32(18-20-17-31(3)30-19(20)2)28(38)29-23-9-7-8-10-25(23)36-4/h7-14,17,24H,5-6,15-16,18H2,1-4H3,(H,29,38).
What are the key properties of 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea?
1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea has a molecular weight of 535.67 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 4187182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).