1-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea

C12H15N3O2S2 — CID 45497112

IUPAC1-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
SMILESCOCCNC(=O)Nc1ccc2nc(SC)sc2c1
InChIInChI=1S/C12H15N3O2S2/c1-17-6-5-13-11(16)14-8-3-4-9-10(7-8)19-12(15-9)18-2/h3-4,7H,5-6H2,1-2H3,(H2,13,14,16)
InChIKeyLCPDTMVUQHVFLM-UHFFFAOYSA-N
MW297.41 g/mol
LogP2.79
Rot. Bonds5

About 1-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea

1-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea (PubChem CID 45497112) has the molecular formula C12H15N3O2S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
PubChem CID45497112
Molecular FormulaC12H15N3O2S2
Molecular Weight297.41 g/mol
Exact Mass297.06
IUPAC Name1-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
SMILESCOCCNC(=O)Nc1ccc2nc(SC)sc2c1
InChIInChI=1S/C12H15N3O2S2/c1-17-6-5-13-11(16)14-8-3-4-9-10(7-8)19-12(15-9)18-2/h3-4,7H,5-6H2,1-2H3,(H2,13,14,16)
InChIKeyLCPDTMVUQHVFLM-UHFFFAOYSA-N
XLogP2.79
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
CID 2381206
1-(2-methoxyethyl)-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843044
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
2-(2-methoxyethylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrobenzamide
CID 16963205
3,4-dimethyl-N-[2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]benzamide
CID 26850823
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-propan-2-yloxyacetamide
CID 47411212
3,5-dichloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 43952428
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 959132
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 1040773
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-phenoxypropanamide
CID 4781570
N-(1-methoxypropan-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 62535066
1-(2-methoxyethyl)-3-(4-methylsulfanylphenyl)urea
CID 47033133

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea?
The IUPAC name of 1-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea (CID 45497112) is 1-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea is COCCNC(=O)Nc1ccc2nc(SC)sc2c1.
What is the InChIKey of 1-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea?
The InChIKey is LCPDTMVUQHVFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S2/c1-17-6-5-13-11(16)14-8-3-4-9-10(7-8)19-12(15-9)18-2/h3-4,7H,5-6H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea?
1-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea has a molecular weight of 297.41 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea is sourced from PubChem (CID 45497112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).