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

C25H26ClN5O2S — CID 4077726

IUPAC3-(4-chlorophenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1cccc(N2C(=O)CC(N(Cc3c(C)nn(C)c3C)C(=S)Nc3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C25H26ClN5O2S/c1-15-6-5-7-20(12-15)31-23(32)13-22(24(31)33)30(14-21-16(2)28-29(4)17(21)3)25(34)27-19-10-8-18(26)9-11-19/h5-12,22H,13-14H2,1-4H3,(H,27,34)
InChIKeyZWHZNUCFRSMDQO-UHFFFAOYSA-N
MW496.04 g/mol
LogP4.53
Rot. Bonds5

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

3-(4-chlorophenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (PubChem CID 4077726) has the molecular formula C25H26ClN5O2S and a molecular weight of 496.04 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
PubChem CID4077726
Molecular FormulaC25H26ClN5O2S
Molecular Weight496.04 g/mol
Exact Mass495.15
IUPAC Name3-(4-chlorophenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1cccc(N2C(=O)CC(N(Cc3c(C)nn(C)c3C)C(=S)Nc3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C25H26ClN5O2S/c1-15-6-5-7-20(12-15)31-23(32)13-22(24(31)33)30(14-21-16(2)28-29(4)17(21)3)25(34)27-19-10-8-18(26)9-11-19/h5-12,22H,13-14H2,1-4H3,(H,27,34)
InChIKeyZWHZNUCFRSMDQO-UHFFFAOYSA-N
XLogP4.53
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.04
LogP ≤ 54.53
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-(4-chlorophenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 3-(4-chlorophenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (CID 4077726) is 3-(4-chlorophenyl)-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-(4-chlorophenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is Cc1cccc(N2C(=O)CC(N(Cc3c(C)nn(C)c3C)C(=S)Nc3ccc(Cl)cc3)C2=O)c1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is ZWHZNUCFRSMDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2S/c1-15-6-5-7-20(12-15)31-23(32)13-22(24(31)33)30(14-21-16(2)28-29(4)17(21)3)25(34)27-19-10-8-18(26)9-11-19/h5-12,22H,13-14H2,1-4H3,(H,27,34).
What are the key properties of 3-(4-chlorophenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
3-(4-chlorophenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 496.04 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 4077726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).