3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1,1-dimethylurea

C18H19N3O2S — CID 166207444

IUPAC3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1,1-dimethylurea
SMILESCCOc1ccc2nc(-c3ccc(NC(=O)N(C)C)cc3)sc2c1
InChIInChI=1S/C18H19N3O2S/c1-4-23-14-9-10-15-16(11-14)24-17(20-15)12-5-7-13(8-6-12)19-18(22)21(2)3/h5-11H,4H2,1-3H3,(H,19,22)
InChIKeyYHRTVIKTPBQLJB-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.46
Rot. Bonds4

About 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1,1-dimethylurea

3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1,1-dimethylurea (PubChem CID 166207444) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1,1-dimethylurea
PubChem CID166207444
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1,1-dimethylurea
SMILESCCOc1ccc2nc(-c3ccc(NC(=O)N(C)C)cc3)sc2c1
InChIInChI=1S/C18H19N3O2S/c1-4-23-14-9-10-15-16(11-14)24-17(20-15)12-5-7-13(8-6-12)19-18(22)21(2)3/h5-11H,4H2,1-3H3,(H,19,22)
InChIKeyYHRTVIKTPBQLJB-UHFFFAOYSA-N
XLogP4.46
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1-ethyl-1-prop-2-ynylurea
CID 166327906
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 46845966
3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
CID 168594942
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 7919369
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-ethoxybenzamide
CID 1050063
2-[4-(4-ethoxyphenyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 146253203
3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-diethylurea
CID 3926238
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]cyclopropanecarboxamide
CID 57393591
1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea
CID 930081
1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea
CID 7120930

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1,1-dimethylurea (CID 166207444) is 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1,1-dimethylurea is CCOc1ccc2nc(-c3ccc(NC(=O)N(C)C)cc3)sc2c1.
What is the InChIKey of 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1,1-dimethylurea?
The InChIKey is YHRTVIKTPBQLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-4-23-14-9-10-15-16(11-14)24-17(20-15)12-5-7-13(8-6-12)19-18(22)21(2)3/h5-11H,4H2,1-3H3,(H,19,22).
What are the key properties of 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1,1-dimethylurea?
3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1,1-dimethylurea has a molecular weight of 341.44 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1,1-dimethylurea is sourced from PubChem (CID 166207444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).