1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea

C12H15N3O2S — CID 47133738

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C12H15N3O2S/c1-17-7-6-13-12(16)14-8-11-15-9-4-2-3-5-10(9)18-11/h2-5H,6-8H2,1H3,(H2,13,14,16)
InChIKeyRQJSHPHAPMDMJJ-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.74
Rot. Bonds5

About 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea

1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea (PubChem CID 47133738) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
PubChem CID47133738
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C12H15N3O2S/c1-17-7-6-13-12(16)14-8-11-15-9-4-2-3-5-10(9)18-11/h2-5H,6-8H2,1H3,(H2,13,14,16)
InChIKeyRQJSHPHAPMDMJJ-UHFFFAOYSA-N
XLogP1.74
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2-(2-methoxyethoxy)acetamide
CID 103601969
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
3-(1,3-benzothiazol-2-yl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]propanamide
CID 24542870
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654
1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38167322
1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-methylanilino)propyl]urea
CID 55575061
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
1-(1,3-benzothiazol-2-ylmethyl)-3-(1-hydroxypropan-2-yl)urea
CID 75415093
3-(1,3-benzothiazol-2-ylmethyl)-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea
CID 95133735
N-(1,3-benzothiazol-2-ylmethyl)-2-ethoxyacetamide
CID 60657144
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea
CID 111337738
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxy-4-methylbenzamide
CID 38283922

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea (CID 47133738) is 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea is COCCNC(=O)NCc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea?
The InChIKey is RQJSHPHAPMDMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-17-7-6-13-12(16)14-8-11-15-9-4-2-3-5-10(9)18-11/h2-5H,6-8H2,1H3,(H2,13,14,16).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea?
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea has a molecular weight of 265.34 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea is sourced from PubChem (CID 47133738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).