1-(2H-1,4-benzothiazin-3-yl)-1-(4-methoxyphenyl)urea

C16H15N3O2S — CID 57346610

IUPAC1-(2H-1,4-benzothiazin-3-yl)-1-(4-methoxyphenyl)urea
SMILESCOc1ccc(N(C(N)=O)C2=Nc3ccccc3SC2)cc1
InChIInChI=1S/C16H15N3O2S/c1-21-12-8-6-11(7-9-12)19(16(17)20)15-10-22-14-5-3-2-4-13(14)18-15/h2-9H,10H2,1H3,(H2,17,20)
InChIKeyNJEPMNCSSHXWKL-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.42
Rot. Bonds2

About 1-(2H-1,4-benzothiazin-3-yl)-1-(4-methoxyphenyl)urea

1-(2H-1,4-benzothiazin-3-yl)-1-(4-methoxyphenyl)urea (PubChem CID 57346610) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(2H-1,4-benzothiazin-3-yl)-1-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(2H-1,4-benzothiazin-3-yl)-1-(4-methoxyphenyl)urea
PubChem CID57346610
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name1-(2H-1,4-benzothiazin-3-yl)-1-(4-methoxyphenyl)urea
SMILESCOc1ccc(N(C(N)=O)C2=Nc3ccccc3SC2)cc1
InChIInChI=1S/C16H15N3O2S/c1-21-12-8-6-11(7-9-12)19(16(17)20)15-10-22-14-5-3-2-4-13(14)18-15/h2-9H,10H2,1H3,(H2,17,20)
InChIKeyNJEPMNCSSHXWKL-UHFFFAOYSA-N
XLogP3.42
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2H-1,4-benzothiazin-3-yl)-1-(4-methoxyphenyl)urea?
The IUPAC name of 1-(2H-1,4-benzothiazin-3-yl)-1-(4-methoxyphenyl)urea (CID 57346610) is 1-(2H-1,4-benzothiazin-3-yl)-1-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-(2H-1,4-benzothiazin-3-yl)-1-(4-methoxyphenyl)urea?
The canonical SMILES for 1-(2H-1,4-benzothiazin-3-yl)-1-(4-methoxyphenyl)urea is COc1ccc(N(C(N)=O)C2=Nc3ccccc3SC2)cc1.
What is the InChIKey of 1-(2H-1,4-benzothiazin-3-yl)-1-(4-methoxyphenyl)urea?
The InChIKey is NJEPMNCSSHXWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-21-12-8-6-11(7-9-12)19(16(17)20)15-10-22-14-5-3-2-4-13(14)18-15/h2-9H,10H2,1H3,(H2,17,20).
What are the key properties of 1-(2H-1,4-benzothiazin-3-yl)-1-(4-methoxyphenyl)urea?
1-(2H-1,4-benzothiazin-3-yl)-1-(4-methoxyphenyl)urea has a molecular weight of 313.38 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-1,4-benzothiazin-3-yl)-1-(4-methoxyphenyl)urea is sourced from PubChem (CID 57346610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).