1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea

C20H23N3O2S — CID 100591682

IUPAC1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccc(C)c(N3CCCC3=O)c2)cc1
InChIInChI=1S/C20H23N3O2S/c1-14-5-8-16(12-18(14)23-11-3-4-19(23)24)22-20(26)21-13-15-6-9-17(25-2)10-7-15/h5-10,12H,3-4,11,13H2,1-2H3,(H2,21,22,26)
InChIKeyCZFQCNLQBCBVOJ-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.62
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea

1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100591682) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID100591682
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccc(C)c(N3CCCC3=O)c2)cc1
InChIInChI=1S/C20H23N3O2S/c1-14-5-8-16(12-18(14)23-11-3-4-19(23)24)22-20(26)21-13-15-6-9-17(25-2)10-7-15/h5-10,12H,3-4,11,13H2,1-2H3,(H2,21,22,26)
InChIKeyCZFQCNLQBCBVOJ-UHFFFAOYSA-N
XLogP3.62
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100589394
N-[(4-methoxyphenyl)methyl]-N'-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 30680010
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100667015
1-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100657273
N-[(4-methoxyphenyl)methyl]-N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 18584394
1-[2-(dimethylamino)ethyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100618543
1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100590009
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea
CID 100583903
[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 169357597
1-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3-(4-methoxyphenyl)thiourea
CID 43076215
1-[3-(4-chlorophenyl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100673270
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100748254

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100591682) is 1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is COc1ccc(CNC(=S)Nc2ccc(C)c(N3CCCC3=O)c2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is CZFQCNLQBCBVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-14-5-8-16(12-18(14)23-11-3-4-19(23)24)22-20(26)21-13-15-6-9-17(25-2)10-7-15/h5-10,12H,3-4,11,13H2,1-2H3,(H2,21,22,26).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 369.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100591682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).