3-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]-1-methyl-1-phenylurea

C20H25N3O2S — CID 54217764

IUPAC3-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]-1-methyl-1-phenylurea
SMILESCc1cccc(OCC(=S)NCCNC(=O)N(C)c2ccccc2)c1C
InChIInChI=1S/C20H25N3O2S/c1-15-8-7-11-18(16(15)2)25-14-19(26)21-12-13-22-20(24)23(3)17-9-5-4-6-10-17/h4-11H,12-14H2,1-3H3,(H,21,26)(H,22,24)
InChIKeyQAKAQTSSJNMFSR-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.45
Rot. Bonds7

About 3-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]-1-methyl-1-phenylurea

3-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]-1-methyl-1-phenylurea (PubChem CID 54217764) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 3-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]-1-methyl-1-phenylurea.

Molecular Properties

Compound Name3-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]-1-methyl-1-phenylurea
PubChem CID54217764
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name3-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]-1-methyl-1-phenylurea
SMILESCc1cccc(OCC(=S)NCCNC(=O)N(C)c2ccccc2)c1C
InChIInChI=1S/C20H25N3O2S/c1-15-8-7-11-18(16(15)2)25-14-19(26)21-12-13-22-20(24)23(3)17-9-5-4-6-10-17/h4-11H,12-14H2,1-3H3,(H,21,26)(H,22,24)
InChIKeyQAKAQTSSJNMFSR-UHFFFAOYSA-N
XLogP3.45
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[3-(2-methylphenoxy)propyl]-1-phenylurea
CID 108883830
1-methyl-1-phenyl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974328
3-[3-(2,3-dimethylphenoxy)propylcarbamoyl-methylamino]propanoic acid
CID 122012189
N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]-2,2-diphenylacetamide
CID 108538583
3-chloro-N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]propanamide
CID 108572559
(2S)-2-(2,3-dimethylphenoxy)-N-methyl-N-phenylbutanamide
CID 99952134
2-(2,3-dimethylphenoxy)-N-methyl-N-phenylbutanamide
CID 133144199
2-(3,4-dimethylphenoxy)-N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]acetamide
CID 108541272
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-methyl-1-phenylurea
CID 108877992
N-(2-iodoethyl)-2-phenoxyethanethioamide
CID 86047546
2-(2,3-dimethylphenoxy)-N-[(E)-(2-methyl-1-phenylpropylidene)amino]acetamide
CID 17343902
3-[3-(2,6-dimethylphenoxy)propyl]-1-(4-hydroxyphenyl)-1-methylurea
CID 108881752

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]-1-methyl-1-phenylurea?
The IUPAC name of 3-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]-1-methyl-1-phenylurea (CID 54217764) is 3-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]-1-methyl-1-phenylurea.
What is the SMILES notation for 3-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]-1-methyl-1-phenylurea?
The canonical SMILES for 3-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]-1-methyl-1-phenylurea is Cc1cccc(OCC(=S)NCCNC(=O)N(C)c2ccccc2)c1C.
What is the InChIKey of 3-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]-1-methyl-1-phenylurea?
The InChIKey is QAKAQTSSJNMFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-15-8-7-11-18(16(15)2)25-14-19(26)21-12-13-22-20(24)23(3)17-9-5-4-6-10-17/h4-11H,12-14H2,1-3H3,(H,21,26)(H,22,24).
What are the key properties of 3-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]-1-methyl-1-phenylurea?
3-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]-1-methyl-1-phenylurea has a molecular weight of 371.51 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]-1-methyl-1-phenylurea is sourced from PubChem (CID 54217764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).