1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea

C22H27N3O2S — CID 100707376

IUPAC1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
SMILESCc1ccccc1OC[C@@H](C)NC(=S)Nc1ccc(C)c(N2CCCC2=O)c1
InChIInChI=1S/C22H27N3O2S/c1-15-10-11-18(13-19(15)25-12-6-9-21(25)26)24-22(28)23-17(3)14-27-20-8-5-4-7-16(20)2/h4-5,7-8,10-11,13,17H,6,9,12,14H2,1-3H3,(H2,23,24,28)/t17-/m1/s1
InChIKeyDTRQESBZCSHABD-QGZVFWFLSA-N
MW397.54 g/mol
LogP4.18
Rot. Bonds6

About 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea

1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea (PubChem CID 100707376) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea.

Molecular Properties

Compound Name1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
PubChem CID100707376
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
SMILESCc1ccccc1OC[C@@H](C)NC(=S)Nc1ccc(C)c(N2CCCC2=O)c1
InChIInChI=1S/C22H27N3O2S/c1-15-10-11-18(13-19(15)25-12-6-9-21(25)26)24-22(28)23-17(3)14-27-20-8-5-4-7-16(20)2/h4-5,7-8,10-11,13,17H,6,9,12,14H2,1-3H3,(H2,23,24,28)/t17-/m1/s1
InChIKeyDTRQESBZCSHABD-QGZVFWFLSA-N
XLogP4.18
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(2-methylphenoxy)propan-2-yl]thiourea
CID 133154725
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(2-methylphenoxy)propan-2-yl]urea
CID 74246414
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea
CID 100583903
1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 99643583
1-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100657273
1-[1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 133218221
1-(3-methoxyphenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045491
[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 169357597
1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea
CID 47511471
1-[2-(dimethylamino)ethyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100618543
1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706550
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100580583

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea?
The IUPAC name of 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea (CID 100707376) is 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea.
What is the SMILES notation for 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea?
The canonical SMILES for 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea is Cc1ccccc1OC[C@@H](C)NC(=S)Nc1ccc(C)c(N2CCCC2=O)c1.
What is the InChIKey of 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea?
The InChIKey is DTRQESBZCSHABD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-15-10-11-18(13-19(15)25-12-6-9-21(25)26)24-22(28)23-17(3)14-27-20-8-5-4-7-16(20)2/h4-5,7-8,10-11,13,17H,6,9,12,14H2,1-3H3,(H2,23,24,28)/t17-/m1/s1.
What are the key properties of 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea?
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea has a molecular weight of 397.54 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea is sourced from PubChem (CID 100707376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).