1-[(2,4-dimethoxyphenyl)methyl]-3-(1-thiophen-2-ylpropan-2-yl)urea

C17H22N2O3S — CID 87039146

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-(1-thiophen-2-ylpropan-2-yl)urea
SMILESCOc1ccc(CNC(=O)NC(C)Cc2cccs2)c(OC)c1
InChIInChI=1S/C17H22N2O3S/c1-12(9-15-5-4-8-23-15)19-17(20)18-11-13-6-7-14(21-2)10-16(13)22-3/h4-8,10,12H,9,11H2,1-3H3,(H2,18,19,20)
InChIKeyWXFPUMJAWCGNDU-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.20
Rot. Bonds7

About 1-[(2,4-dimethoxyphenyl)methyl]-3-(1-thiophen-2-ylpropan-2-yl)urea

1-[(2,4-dimethoxyphenyl)methyl]-3-(1-thiophen-2-ylpropan-2-yl)urea (PubChem CID 87039146) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-(1-thiophen-2-ylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-(1-thiophen-2-ylpropan-2-yl)urea
PubChem CID87039146
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-(1-thiophen-2-ylpropan-2-yl)urea
SMILESCOc1ccc(CNC(=O)NC(C)Cc2cccs2)c(OC)c1
InChIInChI=1S/C17H22N2O3S/c1-12(9-15-5-4-8-23-15)19-17(20)18-11-13-6-7-14(21-2)10-16(13)22-3/h4-8,10,12H,9,11H2,1-3H3,(H2,18,19,20)
InChIKeyWXFPUMJAWCGNDU-UHFFFAOYSA-N
XLogP3.20
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(thiophen-2-ylmethyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 45497246
2-(3-methoxyphenyl)-N-[(2R)-1-thiophen-2-ylpropan-2-yl]acetamide
CID 51895007
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258583
methyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate
CID 5126515
1-[(2,4-dimethoxyphenyl)methyl]-3-ethylurea
CID 47277960
1-[(2R)-1-methoxypropan-2-yl]-3-(thiophen-2-ylmethyl)urea
CID 94744411
1-[(2-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 38159170
(2R)-2-bromo-N-[(2,4-dimethoxyphenyl)methyl]butanamide
CID 92864173
1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea
CID 110774912
1-butyl-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 115579833
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-thiophen-2-ylacetamide
CID 112790494
methyl 2-[2-oxo-2-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]ethyl]benzoate
CID 97254848

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-(1-thiophen-2-ylpropan-2-yl)urea?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-(1-thiophen-2-ylpropan-2-yl)urea (CID 87039146) is 1-[(2,4-dimethoxyphenyl)methyl]-3-(1-thiophen-2-ylpropan-2-yl)urea.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-(1-thiophen-2-ylpropan-2-yl)urea?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-(1-thiophen-2-ylpropan-2-yl)urea is COc1ccc(CNC(=O)NC(C)Cc2cccs2)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-(1-thiophen-2-ylpropan-2-yl)urea?
The InChIKey is WXFPUMJAWCGNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-12(9-15-5-4-8-23-15)19-17(20)18-11-13-6-7-14(21-2)10-16(13)22-3/h4-8,10,12H,9,11H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-(1-thiophen-2-ylpropan-2-yl)urea?
1-[(2,4-dimethoxyphenyl)methyl]-3-(1-thiophen-2-ylpropan-2-yl)urea has a molecular weight of 334.44 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-(1-thiophen-2-ylpropan-2-yl)urea is sourced from PubChem (CID 87039146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).