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

C23H29N3O3S — CID 100667736

IUPAC1-[(3,4-diethoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCCOc1ccc(CNC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)cc1OCC
InChIInChI=1S/C23H29N3O3S/c1-4-28-20-11-8-17(14-21(20)29-5-2)15-24-23(30)25-18-9-10-19(16(3)13-18)26-12-6-7-22(26)27/h8-11,13-14H,4-7,12,15H2,1-3H3,(H2,24,25,30)
InChIKeyHSWMXDZNLFPUSS-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.41
Rot. Bonds8

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

1-[(3,4-diethoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100667736) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[(3,4-diethoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(3,4-diethoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID100667736
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name1-[(3,4-diethoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCCOc1ccc(CNC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)cc1OCC
InChIInChI=1S/C23H29N3O3S/c1-4-28-20-11-8-17(14-21(20)29-5-2)15-24-23(30)25-18-9-10-19(16(3)13-18)26-12-6-7-22(26)27/h8-11,13-14H,4-7,12,15H2,1-3H3,(H2,24,25,30)
InChIKeyHSWMXDZNLFPUSS-UHFFFAOYSA-N
XLogP4.41
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100748254
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100748204
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(4-methylphenoxy)ethyl]thiourea
CID 100679783
1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100591682
1-[(4-chlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100589394
1-[(4-fluorophenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 38203655
N-[(4-methoxyphenyl)methyl]-N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 18584394
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756857
N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-N-propyloxamide
CID 30679260
1-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100731644
1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100699224
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100667015

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-diethoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[(3,4-diethoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100667736) is 1-[(3,4-diethoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[(3,4-diethoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[(3,4-diethoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is CCOc1ccc(CNC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)cc1OCC.
What is the InChIKey of 1-[(3,4-diethoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is HSWMXDZNLFPUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-4-28-20-11-8-17(14-21(20)29-5-2)15-24-23(30)25-18-9-10-19(16(3)13-18)26-12-6-7-22(26)27/h8-11,13-14H,4-7,12,15H2,1-3H3,(H2,24,25,30).
What are the key properties of 1-[(3,4-diethoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[(3,4-diethoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 427.57 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-diethoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100667736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).