1-(2-methoxyphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea

C16H15N3O2S2 — CID 121081206

IUPAC1-(2-methoxyphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
SMILESCOc1ccccc1NC(=O)Nc1nc2c(SC)cccc2s1
InChIInChI=1S/C16H15N3O2S2/c1-21-11-7-4-3-6-10(11)17-15(20)19-16-18-14-12(22-2)8-5-9-13(14)23-16/h3-9H,1-2H3,(H2,17,18,19,20)
InChIKeyOLRIQEYBEBPCJA-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.67
Rot. Bonds4

About 1-(2-methoxyphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea

1-(2-methoxyphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea (PubChem CID 121081206) has the molecular formula C16H15N3O2S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
PubChem CID121081206
Molecular FormulaC16H15N3O2S2
Molecular Weight345.45 g/mol
Exact Mass345.06
IUPAC Name1-(2-methoxyphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
SMILESCOc1ccccc1NC(=O)Nc1nc2c(SC)cccc2s1
InChIInChI=1S/C16H15N3O2S2/c1-21-11-7-4-3-6-10(11)17-15(20)19-16-18-14-12(22-2)8-5-9-13(14)23-16/h3-9H,1-2H3,(H2,17,18,19,20)
InChIKeyOLRIQEYBEBPCJA-UHFFFAOYSA-N
XLogP4.67
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)urea
CID 121080923
3,4-dimethoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615185
1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121082734
1-(2,4-dimethoxyphenyl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 121080247
1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081214
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)urea
CID 17383803
2-(4-methoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide
CID 8719256
1-(4-methoxy-1,3-benzothiazol-2-yl)-3-pyridin-2-ylurea
CID 110491929
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 7615226
2,6-difluoro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615215
2-bromo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615172
1-(2,4-dimethoxyphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
CID 121081368

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(2-methoxyphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea (CID 121081206) is 1-(2-methoxyphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea is COc1ccccc1NC(=O)Nc1nc2c(SC)cccc2s1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea?
The InChIKey is OLRIQEYBEBPCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S2/c1-21-11-7-4-3-6-10(11)17-15(20)19-16-18-14-12(22-2)8-5-9-13(14)23-16/h3-9H,1-2H3,(H2,17,18,19,20).
What are the key properties of 1-(2-methoxyphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea?
1-(2-methoxyphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea has a molecular weight of 345.45 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 121081206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).