3-benzyl-1-[[2-(4-ethylphenoxy)acetyl]amino]-1-methylthiourea

C19H23N3O2S — CID 7978947

IUPAC3-benzyl-1-[[2-(4-ethylphenoxy)acetyl]amino]-1-methylthiourea
SMILESCCc1ccc(OCC(=O)NN(C)C(=S)NCc2ccccc2)cc1
InChIInChI=1S/C19H23N3O2S/c1-3-15-9-11-17(12-10-15)24-14-18(23)21-22(2)19(25)20-13-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,20,25)(H,21,23)
InChIKeyRNVXUEOPBOMVTH-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.67
Rot. Bonds6

About 3-benzyl-1-[[2-(4-ethylphenoxy)acetyl]amino]-1-methylthiourea

3-benzyl-1-[[2-(4-ethylphenoxy)acetyl]amino]-1-methylthiourea (PubChem CID 7978947) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-benzyl-1-[[2-(4-ethylphenoxy)acetyl]amino]-1-methylthiourea.

Molecular Properties

Compound Name3-benzyl-1-[[2-(4-ethylphenoxy)acetyl]amino]-1-methylthiourea
PubChem CID7978947
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name3-benzyl-1-[[2-(4-ethylphenoxy)acetyl]amino]-1-methylthiourea
SMILESCCc1ccc(OCC(=O)NN(C)C(=S)NCc2ccccc2)cc1
InChIInChI=1S/C19H23N3O2S/c1-3-15-9-11-17(12-10-15)24-14-18(23)21-22(2)19(25)20-13-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,20,25)(H,21,23)
InChIKeyRNVXUEOPBOMVTH-UHFFFAOYSA-N
XLogP2.67
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-methylthiourea
CID 7978949
2-(4-aminophenoxy)-N-[(4-ethylphenyl)methyl]acetamide
CID 106899089
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-phenoxyacetamide
CID 9194458
2-(4-ethylphenoxy)-N-(pyridin-4-ylmethyl)acetamide
CID 957282
2-(4-ethylphenoxy)-N-[(3-methoxyphenyl)methyl]acetamide
CID 9495684
N-benzyl-2-(4-chloro-3-ethylphenoxy)acetamide
CID 7642627
4-[[2-(4-ethylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide
CID 17230188
2-(4-ethylphenoxy)-N-(2-phenylethylideneamino)acetamide
CID 4922542
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-(4-ethylphenoxy)acetamide
CID 26423148
N-[2-(diethylamino)-2-phenylethyl]-2-(4-ethylphenoxy)acetamide
CID 45155375
1-[[2-(4-fluorophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9330446
2-phenoxy-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 28633501

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[[2-(4-ethylphenoxy)acetyl]amino]-1-methylthiourea?
The IUPAC name of 3-benzyl-1-[[2-(4-ethylphenoxy)acetyl]amino]-1-methylthiourea (CID 7978947) is 3-benzyl-1-[[2-(4-ethylphenoxy)acetyl]amino]-1-methylthiourea.
What is the SMILES notation for 3-benzyl-1-[[2-(4-ethylphenoxy)acetyl]amino]-1-methylthiourea?
The canonical SMILES for 3-benzyl-1-[[2-(4-ethylphenoxy)acetyl]amino]-1-methylthiourea is CCc1ccc(OCC(=O)NN(C)C(=S)NCc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-1-[[2-(4-ethylphenoxy)acetyl]amino]-1-methylthiourea?
The InChIKey is RNVXUEOPBOMVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-3-15-9-11-17(12-10-15)24-14-18(23)21-22(2)19(25)20-13-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,20,25)(H,21,23).
What are the key properties of 3-benzyl-1-[[2-(4-ethylphenoxy)acetyl]amino]-1-methylthiourea?
3-benzyl-1-[[2-(4-ethylphenoxy)acetyl]amino]-1-methylthiourea has a molecular weight of 357.48 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[[2-(4-ethylphenoxy)acetyl]amino]-1-methylthiourea is sourced from PubChem (CID 7978947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).