1-benzyl-3-(5,7-dimethyl-1,3-benzothiazol-2-yl)urea

C17H17N3OS — CID 121080904

IUPAC1-benzyl-3-(5,7-dimethyl-1,3-benzothiazol-2-yl)urea
SMILESCc1cc(C)c2sc(NC(=O)NCc3ccccc3)nc2c1
InChIInChI=1S/C17H17N3OS/c1-11-8-12(2)15-14(9-11)19-17(22-15)20-16(21)18-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H2,18,19,20,21)
InChIKeyKLZCPIKVSJLRMZ-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.23
Rot. Bonds3

About 1-benzyl-3-(5,7-dimethyl-1,3-benzothiazol-2-yl)urea

1-benzyl-3-(5,7-dimethyl-1,3-benzothiazol-2-yl)urea (PubChem CID 121080904) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-benzyl-3-(5,7-dimethyl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(5,7-dimethyl-1,3-benzothiazol-2-yl)urea
PubChem CID121080904
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name1-benzyl-3-(5,7-dimethyl-1,3-benzothiazol-2-yl)urea
SMILESCc1cc(C)c2sc(NC(=O)NCc3ccccc3)nc2c1
InChIInChI=1S/C17H17N3OS/c1-11-8-12(2)15-14(9-11)19-17(22-15)20-16(21)18-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H2,18,19,20,21)
InChIKeyKLZCPIKVSJLRMZ-UHFFFAOYSA-N
XLogP4.23
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 121082538
1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 42733059
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide
CID 7193003
1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea
CID 121081082
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 7193033
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
CID 8718281
1-benzyl-3-(2-bromo-4,6-dimethylphenyl)urea
CID 103816632
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1H-indole-3-carboxamide
CID 43989177
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 7192604
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 43988945
2-(benzotriazol-1-yl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 43989192
5-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 4134437

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(5,7-dimethyl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-benzyl-3-(5,7-dimethyl-1,3-benzothiazol-2-yl)urea (CID 121080904) is 1-benzyl-3-(5,7-dimethyl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-benzyl-3-(5,7-dimethyl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-benzyl-3-(5,7-dimethyl-1,3-benzothiazol-2-yl)urea is Cc1cc(C)c2sc(NC(=O)NCc3ccccc3)nc2c1.
What is the InChIKey of 1-benzyl-3-(5,7-dimethyl-1,3-benzothiazol-2-yl)urea?
The InChIKey is KLZCPIKVSJLRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-11-8-12(2)15-14(9-11)19-17(22-15)20-16(21)18-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 1-benzyl-3-(5,7-dimethyl-1,3-benzothiazol-2-yl)urea?
1-benzyl-3-(5,7-dimethyl-1,3-benzothiazol-2-yl)urea has a molecular weight of 311.41 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(5,7-dimethyl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 121080904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).