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

C19H21N3OS — CID 121081370

IUPAC1-(3,4-dimethylphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
SMILESCc1ccc(NC(=O)Nc2nc3c(C(C)C)cccc3s2)cc1C
InChIInChI=1S/C19H21N3OS/c1-11(2)15-6-5-7-16-17(15)21-19(24-16)22-18(23)20-14-9-8-12(3)13(4)10-14/h5-11H,1-4H3,(H2,20,21,22,23)
InChIKeyZXBGOKPXAZYSPO-UHFFFAOYSA-N
MW339.46 g/mol
LogP5.68
Rot. Bonds3

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

1-(3,4-dimethylphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea (PubChem CID 121081370) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
PubChem CID121081370
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name1-(3,4-dimethylphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
SMILESCc1ccc(NC(=O)Nc2nc3c(C(C)C)cccc3s2)cc1C
InChIInChI=1S/C19H21N3OS/c1-11(2)15-6-5-7-16-17(15)21-19(24-16)22-18(23)20-14-9-8-12(3)13(4)10-14/h5-11H,1-4H3,(H2,20,21,22,23)
InChIKeyZXBGOKPXAZYSPO-UHFFFAOYSA-N
XLogP5.68
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.46
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082871
2,2-dimethyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938454
1-(2,4-dimethoxyphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
CID 121081368
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 16938450
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938385
1-(2-phenylethyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
CID 121081369
1-cyclopentyl-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
CID 121082874
4-methoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938400
1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
CID 121082867
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide
CID 43990025
1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea
CID 46382570
1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081214

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea (CID 121081370) is 1-(3,4-dimethylphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea is Cc1ccc(NC(=O)Nc2nc3c(C(C)C)cccc3s2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea?
The InChIKey is ZXBGOKPXAZYSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-11(2)15-6-5-7-16-17(15)21-19(24-16)22-18(23)20-14-9-8-12(3)13(4)10-14/h5-11H,1-4H3,(H2,20,21,22,23).
What are the key properties of 1-(3,4-dimethylphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea?
1-(3,4-dimethylphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea has a molecular weight of 339.46 g/mol, XLogP of 5.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 121081370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).