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

C12H15N3OS — CID 121082538

IUPAC1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(C)cc(C)c2s1
InChIInChI=1S/C12H15N3OS/c1-4-13-11(16)15-12-14-9-6-7(2)5-8(3)10(9)17-12/h5-6H,4H2,1-3H3,(H2,13,14,15,16)
InChIKeyWINLRFKDNVTBFQ-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.05
Rot. Bonds2

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

1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea (PubChem CID 121082538) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea.

Molecular Properties

Compound Name1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea
PubChem CID121082538
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(C)cc(C)c2s1
InChIInChI=1S/C12H15N3OS/c1-4-13-11(16)15-12-14-9-6-7(2)5-8(3)10(9)17-12/h5-6H,4H2,1-3H3,(H2,13,14,15,16)
InChIKeyWINLRFKDNVTBFQ-UHFFFAOYSA-N
XLogP3.05
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-(5,7-dimethyl-1,3-benzothiazol-2-yl)urea
CID 121080904
ethane;1-ethyl-3-(7-methyl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
CID 143598440
1-ethyl-3-(5-hydroxy-6-methyl-1,3-benzothiazol-2-yl)urea
CID 59603073
CID 87276180
CID 87276180
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide
CID 7193003
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 7192604
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)acetamide
CID 8719990
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 43988945
5,7-dimethyl-N-propyl-1,3-benzothiazol-2-amine
CID 82549501
methyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7192914
5-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 4134437
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(1,2,4-triazol-1-yl)acetamide
CID 43989193

Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea?
The IUPAC name of 1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea (CID 121082538) is 1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea.
What is the SMILES notation for 1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea?
The canonical SMILES for 1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea is CCNC(=O)Nc1nc2cc(C)cc(C)c2s1.
What is the InChIKey of 1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea?
The InChIKey is WINLRFKDNVTBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-4-13-11(16)15-12-14-9-6-7(2)5-8(3)10(9)17-12/h5-6H,4H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea?
1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea has a molecular weight of 249.34 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea is sourced from PubChem (CID 121082538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).