1-(2,4-dimethoxyphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea

C19H21N3O3S — CID 121081368

IUPAC1-(2,4-dimethoxyphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
SMILESCOc1ccc(NC(=O)Nc2nc3c(C(C)C)cccc3s2)c(OC)c1
InChIInChI=1S/C19H21N3O3S/c1-11(2)13-6-5-7-16-17(13)21-19(26-16)22-18(23)20-14-9-8-12(24-3)10-15(14)25-4/h5-11H,1-4H3,(H2,20,21,22,23)
InChIKeyCIKWELRURKEKBI-UHFFFAOYSA-N
MW371.46 g/mol
LogP5.08
Rot. Bonds5

About 1-(2,4-dimethoxyphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea

1-(2,4-dimethoxyphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea (PubChem CID 121081368) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
PubChem CID121081368
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name1-(2,4-dimethoxyphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
SMILESCOc1ccc(NC(=O)Nc2nc3c(C(C)C)cccc3s2)c(OC)c1
InChIInChI=1S/C19H21N3O3S/c1-11(2)13-6-5-7-16-17(13)21-19(26-16)22-18(23)20-14-9-8-12(24-3)10-15(14)25-4/h5-11H,1-4H3,(H2,20,21,22,23)
InChIKeyCIKWELRURKEKBI-UHFFFAOYSA-N
XLogP5.08
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.46
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dimethoxyphenyl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 121080247
4-methoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938400
1-(2,4-dimethoxyphenyl)-3-(4,5-dimethyl-1,3-benzothiazol-2-yl)urea
CID 121080700
2-(3-methoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 121081506
1-(3,4-dimethylphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
CID 121081370
4-(4-methoxyphenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
CID 16938521
1-(2-methoxyphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081206
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 16938450
1-cyclopentyl-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
CID 121082874
2,2-dimethyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938454
N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethoxybenzamide
CID 7193198
N-(4-chloro-1,3-benzothiazol-2-yl)-2,4-dimethoxybenzamide
CID 2037986

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea (CID 121081368) is 1-(2,4-dimethoxyphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea is COc1ccc(NC(=O)Nc2nc3c(C(C)C)cccc3s2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea?
The InChIKey is CIKWELRURKEKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-11(2)13-6-5-7-16-17(13)21-19(26-16)22-18(23)20-14-9-8-12(24-3)10-15(14)25-4/h5-11H,1-4H3,(H2,20,21,22,23).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea?
1-(2,4-dimethoxyphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea has a molecular weight of 371.46 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 121081368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).