3-(3-methylphenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea

C26H29N5O2S — CID 4149463

IUPAC3-(3-methylphenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1cccc(NC(=S)N(Cc2c(C)nn(C)c2C)C2CC(=O)N(c3cccc(C)c3)C2=O)c1
InChIInChI=1S/C26H29N5O2S/c1-16-8-6-10-20(12-16)27-26(34)30(15-22-18(3)28-29(5)19(22)4)23-14-24(32)31(25(23)33)21-11-7-9-17(2)13-21/h6-13,23H,14-15H2,1-5H3,(H,27,34)
InChIKeyRZLWEZYMBOXHFB-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.18
Rot. Bonds5

About 3-(3-methylphenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea

3-(3-methylphenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (PubChem CID 4149463) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 3-(3-methylphenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(3-methylphenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
PubChem CID4149463
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name3-(3-methylphenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1cccc(NC(=S)N(Cc2c(C)nn(C)c2C)C2CC(=O)N(c3cccc(C)c3)C2=O)c1
InChIInChI=1S/C26H29N5O2S/c1-16-8-6-10-20(12-16)27-26(34)30(15-22-18(3)28-29(5)19(22)4)23-14-24(32)31(25(23)33)21-11-7-9-17(2)13-21/h6-13,23H,14-15H2,1-5H3,(H,27,34)
InChIKeyRZLWEZYMBOXHFB-UHFFFAOYSA-N
XLogP4.18
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-(3-methylphenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 3-(3-methylphenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (CID 4149463) is 3-(3-methylphenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 3-(3-methylphenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 3-(3-methylphenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is Cc1cccc(NC(=S)N(Cc2c(C)nn(C)c2C)C2CC(=O)N(c3cccc(C)c3)C2=O)c1.
What is the InChIKey of 3-(3-methylphenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is RZLWEZYMBOXHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-16-8-6-10-20(12-16)27-26(34)30(15-22-18(3)28-29(5)19(22)4)23-14-24(32)31(25(23)33)21-11-7-9-17(2)13-21/h6-13,23H,14-15H2,1-5H3,(H,27,34).
What are the key properties of 3-(3-methylphenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
3-(3-methylphenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 475.62 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 4149463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).