1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea

C19H21N3O3S — CID 167800583

IUPAC1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea
SMILESCN1C(=O)c2ccc(NC(=O)NC(c3cccs3)C(C)(C)C)cc2C1=O
InChIInChI=1S/C19H21N3O3S/c1-19(2,3)15(14-6-5-9-26-14)21-18(25)20-11-7-8-12-13(10-11)17(24)22(4)16(12)23/h5-10,15H,1-4H3,(H2,20,21,25)
InChIKeyQTYFPCKNPGAMPR-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.88
Rot. Bonds3

About 1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea

1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea (PubChem CID 167800583) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea.

Molecular Properties

Compound Name1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea
PubChem CID167800583
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea
SMILESCN1C(=O)c2ccc(NC(=O)NC(c3cccs3)C(C)(C)C)cc2C1=O
InChIInChI=1S/C19H21N3O3S/c1-19(2,3)15(14-6-5-9-26-14)21-18(25)20-11-7-8-12-13(10-11)17(24)22(4)16(12)23/h5-10,15H,1-4H3,(H2,20,21,25)
InChIKeyQTYFPCKNPGAMPR-UHFFFAOYSA-N
XLogP3.88
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea?
The IUPAC name of 1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea (CID 167800583) is 1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea.
What is the SMILES notation for 1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea?
The canonical SMILES for 1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea is CN1C(=O)c2ccc(NC(=O)NC(c3cccs3)C(C)(C)C)cc2C1=O.
What is the InChIKey of 1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea?
The InChIKey is QTYFPCKNPGAMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-19(2,3)15(14-6-5-9-26-14)21-18(25)20-11-7-8-12-13(10-11)17(24)22(4)16(12)23/h5-10,15H,1-4H3,(H2,20,21,25).
What are the key properties of 1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea?
1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea has a molecular weight of 371.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea is sourced from PubChem (CID 167800583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).