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

C20H23N3O3S — CID 100709852

IUPAC1-(2,4-dimethoxyphenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea
SMILESCOc1ccc(NC(=S)NCc2cccc(N3CCCC3=O)c2)c(OC)c1
InChIInChI=1S/C20H23N3O3S/c1-25-16-8-9-17(18(12-16)26-2)22-20(27)21-13-14-5-3-6-15(11-14)23-10-4-7-19(23)24/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3,(H2,21,22,27)
InChIKeyYSSYQZZZSPNLOO-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.32
Rot. Bonds6

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

1-(2,4-dimethoxyphenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea (PubChem CID 100709852) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea
PubChem CID100709852
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea
SMILESCOc1ccc(NC(=S)NCc2cccc(N3CCCC3=O)c2)c(OC)c1
InChIInChI=1S/C20H23N3O3S/c1-25-16-8-9-17(18(12-16)26-2)22-20(27)21-13-14-5-3-6-15(11-14)23-10-4-7-19(23)24/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3,(H2,21,22,27)
InChIKeyYSSYQZZZSPNLOO-UHFFFAOYSA-N
XLogP3.32
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.32
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

4-(2,4-dimethoxybenzoyl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboxamide
CID 55911137
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 100683608
1-(2,6-difluorophenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea
CID 100710031
1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100710191
(E)-3-(2-methoxyphenyl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 39004101
1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 38169678
1-[3-(ethylaminomethyl)phenyl]pyrrolidin-2-one
CID 63272633
3-(4-methoxy-3-methylphenyl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
CID 100526543
1-[(4-methoxyphenyl)methyl]-3-[3-(2-oxopiperidin-1-yl)phenyl]urea
CID 34700461
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26050554
1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 763140
3,3-dimethyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 39004153

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea (CID 100709852) is 1-(2,4-dimethoxyphenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea is COc1ccc(NC(=S)NCc2cccc(N3CCCC3=O)c2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea?
The InChIKey is YSSYQZZZSPNLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-25-16-8-9-17(18(12-16)26-2)22-20(27)21-13-14-5-3-6-15(11-14)23-10-4-7-19(23)24/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3,(H2,21,22,27).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea?
1-(2,4-dimethoxyphenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea has a molecular weight of 385.49 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea is sourced from PubChem (CID 100709852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).