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

C19H21N3OS — CID 121081369

IUPAC1-(2-phenylethyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
SMILESCC(C)c1cccc2sc(NC(=O)NCCc3ccccc3)nc12
InChIInChI=1S/C19H21N3OS/c1-13(2)15-9-6-10-16-17(15)21-19(24-16)22-18(23)20-12-11-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H2,20,21,22,23)
InChIKeyXOBXODNYNDRXGH-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.78
Rot. Bonds5

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

1-(2-phenylethyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea (PubChem CID 121081369) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
PubChem CID121081369
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name1-(2-phenylethyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
SMILESCC(C)c1cccc2sc(NC(=O)NCCc3ccccc3)nc12
InChIInChI=1S/C19H21N3OS/c1-13(2)15-9-6-10-16-17(15)21-19(24-16)22-18(23)20-12-11-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H2,20,21,22,23)
InChIKeyXOBXODNYNDRXGH-UHFFFAOYSA-N
XLogP4.78
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938385
1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropyl)urea
CID 121081224
1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
CID 121082867
2,2-dimethyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938454
1-(3,4-dimethylphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
CID 121081370
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 16938450
3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938430
2-(3-methoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 121081506
1-cyclopentyl-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
CID 121082874
2-(4-ethoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 16938538
1-(1,3-benzothiazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]urea
CID 41435752
4-methoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938400

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(2-phenylethyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea (CID 121081369) is 1-(2-phenylethyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(2-phenylethyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(2-phenylethyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea is CC(C)c1cccc2sc(NC(=O)NCCc3ccccc3)nc12.
What is the InChIKey of 1-(2-phenylethyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea?
The InChIKey is XOBXODNYNDRXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-13(2)15-9-6-10-16-17(15)21-19(24-16)22-18(23)20-12-11-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 1-(2-phenylethyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea?
1-(2-phenylethyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea has a molecular weight of 339.46 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 121081369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).