3-(1,3-benzothiazol-2-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea

C18H19N3O2S — CID 36900446

IUPAC3-(1,3-benzothiazol-2-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea
SMILESCN(CCOc1ccccc1)C(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C18H19N3O2S/c1-21(11-12-23-14-7-3-2-4-8-14)18(22)19-13-17-20-15-9-5-6-10-16(15)24-17/h2-10H,11-13H2,1H3,(H,19,22)
InChIKeyIGEQMVHUTOUEKB-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.52
Rot. Bonds6

About 3-(1,3-benzothiazol-2-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea

3-(1,3-benzothiazol-2-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea (PubChem CID 36900446) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea
PubChem CID36900446
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name3-(1,3-benzothiazol-2-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea
SMILESCN(CCOc1ccccc1)C(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C18H19N3O2S/c1-21(11-12-23-14-7-3-2-4-8-14)18(22)19-13-17-20-15-9-5-6-10-16(15)24-17/h2-10H,11-13H2,1H3,(H,19,22)
InChIKeyIGEQMVHUTOUEKB-UHFFFAOYSA-N
XLogP3.52
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-ylmethyl)-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea
CID 95133735
3-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenoxy)ethyl]-N-methylpropanamide
CID 112792748
1-methyl-3-[(4-methylphenyl)methyl]-1-(2-phenoxyethyl)urea
CID 27517654
1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-methylanilino)propyl]urea
CID 55575061
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
2-(1,3-benzothiazol-2-ylmethoxy)-N-methyl-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 24552185
3-[(2-methoxyphenyl)methyl]-1-methyl-1-(2-phenoxyethyl)urea
CID 38147914
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
3-benzyl-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea
CID 27533745
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea
CID 83120994

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea (CID 36900446) is 3-(1,3-benzothiazol-2-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea is CN(CCOc1ccccc1)C(=O)NCc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea?
The InChIKey is IGEQMVHUTOUEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-21(11-12-23-14-7-3-2-4-8-14)18(22)19-13-17-20-15-9-5-6-10-16(15)24-17/h2-10H,11-13H2,1H3,(H,19,22).
What are the key properties of 3-(1,3-benzothiazol-2-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea?
3-(1,3-benzothiazol-2-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea has a molecular weight of 341.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea is sourced from PubChem (CID 36900446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).