1-(1-methyl-1-oxido-1,2-benzothiazol-3-yl)-3-phenylurea

C15H14N3O2S- — CID 20981321

IUPAC1-(1-methyl-1-oxido-1,2-benzothiazol-3-yl)-3-phenylurea
SMILESCS1([O-])N=C(NC(=O)Nc2ccccc2)c2ccccc21
InChIInChI=1S/C15H15N3O2S/c1-21(20)13-10-6-5-9-12(13)14(18-21)17-15(19)16-11-7-3-2-4-8-11/h2-10,20H,1H3,(H2,16,17,18,19)/p-1
InChIKeyFDYKEOORRCUFBJ-UHFFFAOYSA-M
MW300.36 g/mol
LogP3.11
Rot. Bonds1

About 1-(1-methyl-1-oxido-1,2-benzothiazol-3-yl)-3-phenylurea

1-(1-methyl-1-oxido-1,2-benzothiazol-3-yl)-3-phenylurea (PubChem CID 20981321) has the molecular formula C15H14N3O2S- and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-(1-methyl-1-oxido-1,2-benzothiazol-3-yl)-3-phenylurea.

Molecular Properties

Compound Name1-(1-methyl-1-oxido-1,2-benzothiazol-3-yl)-3-phenylurea
PubChem CID20981321
Molecular FormulaC15H14N3O2S-
Molecular Weight300.36 g/mol
Exact Mass300.08
IUPAC Name1-(1-methyl-1-oxido-1,2-benzothiazol-3-yl)-3-phenylurea
SMILESCS1([O-])N=C(NC(=O)Nc2ccccc2)c2ccccc21
InChIInChI=1S/C15H15N3O2S/c1-21(20)13-10-6-5-9-12(13)14(18-21)17-15(19)16-11-7-3-2-4-8-11/h2-10,20H,1H3,(H2,16,17,18,19)/p-1
InChIKeyFDYKEOORRCUFBJ-UHFFFAOYSA-M
XLogP3.11
TPSA76.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(3-diphenylphosphanylphenyl)-3-phenylurea
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CID 24707277
1-(9,10-dioxoanthracen-2-yl)-3-phenylurea
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CID 102390231
N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
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1-methyl-3-phenylurea;propane
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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-1-oxido-1,2-benzothiazol-3-yl)-3-phenylurea?
The IUPAC name of 1-(1-methyl-1-oxido-1,2-benzothiazol-3-yl)-3-phenylurea (CID 20981321) is 1-(1-methyl-1-oxido-1,2-benzothiazol-3-yl)-3-phenylurea.
What is the SMILES notation for 1-(1-methyl-1-oxido-1,2-benzothiazol-3-yl)-3-phenylurea?
The canonical SMILES for 1-(1-methyl-1-oxido-1,2-benzothiazol-3-yl)-3-phenylurea is CS1([O-])N=C(NC(=O)Nc2ccccc2)c2ccccc21.
What is the InChIKey of 1-(1-methyl-1-oxido-1,2-benzothiazol-3-yl)-3-phenylurea?
The InChIKey is FDYKEOORRCUFBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15N3O2S/c1-21(20)13-10-6-5-9-12(13)14(18-21)17-15(19)16-11-7-3-2-4-8-11/h2-10,20H,1H3,(H2,16,17,18,19)/p-1.
What are the key properties of 1-(1-methyl-1-oxido-1,2-benzothiazol-3-yl)-3-phenylurea?
1-(1-methyl-1-oxido-1,2-benzothiazol-3-yl)-3-phenylurea has a molecular weight of 300.36 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-1-oxido-1,2-benzothiazol-3-yl)-3-phenylurea is sourced from PubChem (CID 20981321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).