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

C15H12ClN3OS — CID 3065505

IUPAC1-(2H-1,4-benzothiazin-3-yl)-3-(4-chlorophenyl)urea
SMILESO=C(NC1=Nc2ccccc2SC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN3OS/c16-10-5-7-11(8-6-10)17-15(20)19-14-9-21-13-4-2-1-3-12(13)18-14/h1-8H,9H2,(H2,17,18,19,20)
InChIKeyGTHDVMMICKHEBL-UHFFFAOYSA-N
MW317.80 g/mol
LogP4.30
Rot. Bonds1

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

1-(2H-1,4-benzothiazin-3-yl)-3-(4-chlorophenyl)urea (PubChem CID 3065505) has the molecular formula C15H12ClN3OS and a molecular weight of 317.80 g/mol. Its IUPAC name is 1-(2H-1,4-benzothiazin-3-yl)-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-(2H-1,4-benzothiazin-3-yl)-3-(4-chlorophenyl)urea
PubChem CID3065505
Molecular FormulaC15H12ClN3OS
Molecular Weight317.80 g/mol
Exact Mass317.04
IUPAC Name1-(2H-1,4-benzothiazin-3-yl)-3-(4-chlorophenyl)urea
SMILESO=C(NC1=Nc2ccccc2SC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN3OS/c16-10-5-7-11(8-6-10)17-15(20)19-14-9-21-13-4-2-1-3-12(13)18-14/h1-8H,9H2,(H2,17,18,19,20)
InChIKeyGTHDVMMICKHEBL-UHFFFAOYSA-N
XLogP4.30
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2H-1,4-benzothiazin-3-yl)-3-(4-chlorophenyl)urea?
The IUPAC name of 1-(2H-1,4-benzothiazin-3-yl)-3-(4-chlorophenyl)urea (CID 3065505) is 1-(2H-1,4-benzothiazin-3-yl)-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-(2H-1,4-benzothiazin-3-yl)-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-(2H-1,4-benzothiazin-3-yl)-3-(4-chlorophenyl)urea is O=C(NC1=Nc2ccccc2SC1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(2H-1,4-benzothiazin-3-yl)-3-(4-chlorophenyl)urea?
The InChIKey is GTHDVMMICKHEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3OS/c16-10-5-7-11(8-6-10)17-15(20)19-14-9-21-13-4-2-1-3-12(13)18-14/h1-8H,9H2,(H2,17,18,19,20).
What are the key properties of 1-(2H-1,4-benzothiazin-3-yl)-3-(4-chlorophenyl)urea?
1-(2H-1,4-benzothiazin-3-yl)-3-(4-chlorophenyl)urea has a molecular weight of 317.80 g/mol, XLogP of 4.30, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-1,4-benzothiazin-3-yl)-3-(4-chlorophenyl)urea is sourced from PubChem (CID 3065505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).