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

C26H29N5O3S — CID 29089359

IUPAC3-(4-methoxyphenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCOc1ccc(NC(=S)N(Cc2c(C)nn(C)c2C)[C@@H]2CC(=O)N(c3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C26H29N5O3S/c1-16-7-6-8-20(13-16)31-24(32)14-23(25(31)33)30(15-22-17(2)28-29(4)18(22)3)26(35)27-19-9-11-21(34-5)12-10-19/h6-13,23H,14-15H2,1-5H3,(H,27,35)/t23-/m1/s1
InChIKeyITICYHSOKSBPTR-HSZRJFAPSA-N
MW491.62 g/mol
LogP3.89
Rot. Bonds6

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

3-(4-methoxyphenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (PubChem CID 29089359) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
PubChem CID29089359
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name3-(4-methoxyphenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCOc1ccc(NC(=S)N(Cc2c(C)nn(C)c2C)[C@@H]2CC(=O)N(c3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C26H29N5O3S/c1-16-7-6-8-20(13-16)31-24(32)14-23(25(31)33)30(15-22-17(2)28-29(4)18(22)3)26(35)27-19-9-11-21(34-5)12-10-19/h6-13,23H,14-15H2,1-5H3,(H,27,35)/t23-/m1/s1
InChIKeyITICYHSOKSBPTR-HSZRJFAPSA-N
XLogP3.89
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-methoxyphenyl)-N-[1-(3-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]thiourea
CID 4439357
N-[1-(4-butoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(2-methoxyphenyl)thiourea
CID 4187182
1-benzyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3,5-trimethylpyrazole-4-carboxamide
CID 9328183
2-[1-benzyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-butoxyphenyl)acetamide
CID 5080189
3-[(N-acetylanilino)methyl]-N-(4-methoxyphenyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 46391555
2-(1-(4-Methoxyphenyl)-3-{3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-YL]propyl}-5-oxo-2-thioxo-4-imidazolidinyl)-N-(4-propoxyphenyl)acetamide
CID 4773111
2-(1-(4-chlorophenyl)-3-(3-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)propyl)-5-oxo-2-thioxoimidazolidin-4-yl)-N-(4-methoxyphenyl)acetamide
CID 5032636
3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]propanamide
CID 67997437
1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-[4-(dimethylamino)phenyl]-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]thiourea
CID 3419425
5-[(1,3-Diphenyl-1H-pyrazol-4-yl)methylene]-3-(4-methoxyphenyl)-2-thioxoimidazolidin-4-one
CID 137553049
2-[3-{3-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-1-(4-methoxyphenyl)-5-oxo-2-thioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 3639128
2-[3-{3-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-1-(4-methoxyphenyl)-5-oxo-2-thioxoimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 3639860

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 3-(4-methoxyphenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (CID 29089359) is 3-(4-methoxyphenyl)-1-[(3R)-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-methoxyphenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is COc1ccc(NC(=S)N(Cc2c(C)nn(C)c2C)[C@@H]2CC(=O)N(c3cccc(C)c3)C2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is ITICYHSOKSBPTR-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-16-7-6-8-20(13-16)31-24(32)14-23(25(31)33)30(15-22-17(2)28-29(4)18(22)3)26(35)27-19-9-11-21(34-5)12-10-19/h6-13,23H,14-15H2,1-5H3,(H,27,35)/t23-/m1/s1.
What are the key properties of 3-(4-methoxyphenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
3-(4-methoxyphenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 491.62 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 29089359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).