CID 89172846

C10H9BFN3OS — CID 89172846

IUPAC—
SMILES[B]c1cc2nc(NC(=O)NCC)sc2cc1F
InChIInChI=1S/C10H9BFN3OS/c1-2-13-9(16)15-10-14-7-3-5(11)6(12)4-8(7)17-10/h3-4H,2H2,1H3,(H2,13,14,15,16)
InChIKeyCCEQLAGYHFQYGR-UHFFFAOYSA-N
MW249.08 g/mol
LogP1.37
Rot. Bonds2

About CID 89172846

CID 89172846 (PubChem CID 89172846) has the molecular formula C10H9BFN3OS and a molecular weight of 249.08 g/mol.

Molecular Properties

Compound NameCID 89172846
PubChem CID89172846
Molecular FormulaC10H9BFN3OS
Molecular Weight249.08 g/mol
Exact Mass249.05
IUPAC Name—
SMILES[B]c1cc2nc(NC(=O)NCC)sc2cc1F
InChIInChI=1S/C10H9BFN3OS/c1-2-13-9(16)15-10-14-7-3-5(11)6(12)4-8(7)17-10/h3-4H,2H2,1H3,(H2,13,14,15,16)
InChIKeyCCEQLAGYHFQYGR-UHFFFAOYSA-N
XLogP1.37
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.08
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(5-hydroxy-6-methyl-1,3-benzothiazol-2-yl)urea
CID 59603073
CID 87276180
CID 87276180
2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]propanoic acid
CID 89465051
1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea
CID 71655663
[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
CID 59603077
1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 121082538
1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea
CID 71746161
1-ethyl-3-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[6-fluoro-5-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-1,3-benzothiazol-2-yl]urea
CID 158008842
1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea
CID 42633662
2-amino-N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide;hydrochloride
CID 119308986
3-amino-N-(5,6-difluoro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 119758517
1-(6-amino-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea
CID 43551282

Frequently Asked Questions

What is the IUPAC name of CID 89172846?
The IUPAC name of CID 89172846 (CID 89172846) is not available.
What is the SMILES notation for CID 89172846?
The canonical SMILES for CID 89172846 is [B]c1cc2nc(NC(=O)NCC)sc2cc1F.
What is the InChIKey of CID 89172846?
The InChIKey is CCEQLAGYHFQYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BFN3OS/c1-2-13-9(16)15-10-14-7-3-5(11)6(12)4-8(7)17-10/h3-4H,2H2,1H3,(H2,13,14,15,16).
What are the key properties of CID 89172846?
CID 89172846 has a molecular weight of 249.08 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89172846 is sourced from PubChem (CID 89172846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).