3-[[3-(2-methylpropoxy)phenyl]methyl]-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea

C20H26N2O2S — CID 60580734

IUPAC3-[[3-(2-methylpropoxy)phenyl]methyl]-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea
SMILESC=CCN(Cc1cccs1)C(=O)NCc1cccc(OCC(C)C)c1
InChIInChI=1S/C20H26N2O2S/c1-4-10-22(14-19-9-6-11-25-19)20(23)21-13-17-7-5-8-18(12-17)24-15-16(2)3/h4-9,11-12,16H,1,10,13-15H2,2-3H3,(H,21,23)
InChIKeyMEGKPBQXNCFANW-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.68
Rot. Bonds9

About 3-[[3-(2-methylpropoxy)phenyl]methyl]-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea

3-[[3-(2-methylpropoxy)phenyl]methyl]-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea (PubChem CID 60580734) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 3-[[3-(2-methylpropoxy)phenyl]methyl]-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[[3-(2-methylpropoxy)phenyl]methyl]-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea
PubChem CID60580734
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name3-[[3-(2-methylpropoxy)phenyl]methyl]-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea
SMILESC=CCN(Cc1cccs1)C(=O)NCc1cccc(OCC(C)C)c1
InChIInChI=1S/C20H26N2O2S/c1-4-10-22(14-19-9-6-11-25-19)20(23)21-13-17-7-5-8-18(12-17)24-15-16(2)3/h4-9,11-12,16H,1,10,13-15H2,2-3H3,(H,21,23)
InChIKeyMEGKPBQXNCFANW-UHFFFAOYSA-N
XLogP4.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-methylpropoxy)phenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 54798947
1-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-[[3-(2-methylpropoxy)phenyl]methyl]urea
CID 60580699
2-(3-aminophenoxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 61035595
2-(3-ethylanilino)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
CID 78841830
2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide
CID 166403692
2-[(2-phenoxyacetyl)amino]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 31330766
N-[[3-(2-methylpropoxy)phenyl]methyl]thiomorpholine-4-carboxamide
CID 60580826
tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate
CID 138586671
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-prop-2-enylbenzamide
CID 4320403
N-[[3-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine
CID 63776029
1-(2-methylpropoxy)-3-prop-2-enylbenzene
CID 91656681
1,1,3-tris[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 175674842

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-methylpropoxy)phenyl]methyl]-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 3-[[3-(2-methylpropoxy)phenyl]methyl]-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea (CID 60580734) is 3-[[3-(2-methylpropoxy)phenyl]methyl]-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 3-[[3-(2-methylpropoxy)phenyl]methyl]-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 3-[[3-(2-methylpropoxy)phenyl]methyl]-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea is C=CCN(Cc1cccs1)C(=O)NCc1cccc(OCC(C)C)c1.
What is the InChIKey of 3-[[3-(2-methylpropoxy)phenyl]methyl]-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea?
The InChIKey is MEGKPBQXNCFANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-4-10-22(14-19-9-6-11-25-19)20(23)21-13-17-7-5-8-18(12-17)24-15-16(2)3/h4-9,11-12,16H,1,10,13-15H2,2-3H3,(H,21,23).
What are the key properties of 3-[[3-(2-methylpropoxy)phenyl]methyl]-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea?
3-[[3-(2-methylpropoxy)phenyl]methyl]-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea has a molecular weight of 358.51 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-methylpropoxy)phenyl]methyl]-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 60580734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).