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

C22H27N3O3S — CID 100748254

IUPAC1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCCOc1cc(CNC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)ccc1OC
InChIInChI=1S/C22H27N3O3S/c1-4-28-20-13-16(7-10-19(20)27-3)14-23-22(29)24-17-8-9-18(15(2)12-17)25-11-5-6-21(25)26/h7-10,12-13H,4-6,11,14H2,1-3H3,(H2,23,24,29)
InChIKeyMKNWCOQPLUBIPU-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.02
Rot. Bonds7

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

1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100748254) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID100748254
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCCOc1cc(CNC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)ccc1OC
InChIInChI=1S/C22H27N3O3S/c1-4-28-20-13-16(7-10-19(20)27-3)14-23-22(29)24-17-8-9-18(15(2)12-17)25-11-5-6-21(25)26/h7-10,12-13H,4-6,11,14H2,1-3H3,(H2,23,24,29)
InChIKeyMKNWCOQPLUBIPU-UHFFFAOYSA-N
XLogP4.02
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.02
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-[(3,4-diethoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100667736
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100748204
1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100591682
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100667015
1-(4-ethoxyphenyl)-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]thiourea
CID 43076214
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-[2-(4-methylphenoxy)ethyl]thiourea
CID 100679783
3,4-diethoxy-N-[3-methoxy-4-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687515
1-[(4-chlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100589394
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea
CID 100747920
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 95967526
1-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100731644

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100748254) is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is CCOc1cc(CNC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)ccc1OC.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is MKNWCOQPLUBIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-4-28-20-13-16(7-10-19(20)27-3)14-23-22(29)24-17-8-9-18(15(2)12-17)25-11-5-6-21(25)26/h7-10,12-13H,4-6,11,14H2,1-3H3,(H2,23,24,29).
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 413.54 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100748254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).