1-(3,5-dimethylphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea

C18H19N3O2S — CID 121081034

IUPAC1-(3,5-dimethylphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea
SMILESCOc1ccc(C)c2sc(NC(=O)Nc3cc(C)cc(C)c3)nc12
InChIInChI=1S/C18H19N3O2S/c1-10-7-11(2)9-13(8-10)19-17(22)21-18-20-15-14(23-4)6-5-12(3)16(15)24-18/h5-9H,1-4H3,(H2,19,20,21,22)
InChIKeyFXHTVZFRFKNCLO-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.87
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea

1-(3,5-dimethylphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea (PubChem CID 121081034) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea
PubChem CID121081034
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name1-(3,5-dimethylphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea
SMILESCOc1ccc(C)c2sc(NC(=O)Nc3cc(C)cc(C)c3)nc12
InChIInChI=1S/C18H19N3O2S/c1-10-7-11(2)9-13(8-10)19-17(22)21-18-20-15-14(23-4)6-5-12(3)16(15)24-18/h5-9H,1-4H3,(H2,19,20,21,22)
InChIKeyFXHTVZFRFKNCLO-UHFFFAOYSA-N
XLogP4.87
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethoxyphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea
CID 121081028
1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methylphenyl)urea
CID 121081229
2,6-dimethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7193103
1-cyclopentyl-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea
CID 56592932
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea
CID 121082501
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
CID 121080705
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)urea
CID 121082502
3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7192662
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 56592906
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
CID 121080315
2-(4-ethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 16824377
3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 40885029

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea (CID 121081034) is 1-(3,5-dimethylphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea is COc1ccc(C)c2sc(NC(=O)Nc3cc(C)cc(C)c3)nc12.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea?
The InChIKey is FXHTVZFRFKNCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-10-7-11(2)9-13(8-10)19-17(22)21-18-20-15-14(23-4)6-5-12(3)16(15)24-18/h5-9H,1-4H3,(H2,19,20,21,22).
What are the key properties of 1-(3,5-dimethylphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea?
1-(3,5-dimethylphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea has a molecular weight of 341.44 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 121081034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).