CID 87276180

C10H9BIN3OS — CID 87276180

IUPAC—
SMILES[B]c1cc(I)cc2nc(NC(=O)NCC)sc12
InChIInChI=1S/C10H9BIN3OS/c1-2-13-9(16)15-10-14-7-4-5(12)3-6(11)8(7)17-10/h3-4H,2H2,1H3,(H2,13,14,15,16)
InChIKeyHWADHNOYWSKHME-UHFFFAOYSA-N
MW356.99 g/mol
LogP1.84
Rot. Bonds2

About CID 87276180

CID 87276180 (PubChem CID 87276180) has the molecular formula C10H9BIN3OS and a molecular weight of 356.99 g/mol.

Molecular Properties

Compound NameCID 87276180
PubChem CID87276180
Molecular FormulaC10H9BIN3OS
Molecular Weight356.99 g/mol
Exact Mass356.96
IUPAC Name—
SMILES[B]c1cc(I)cc2nc(NC(=O)NCC)sc12
InChIInChI=1S/C10H9BIN3OS/c1-2-13-9(16)15-10-14-7-4-5(12)3-6(11)8(7)17-10/h3-4H,2H2,1H3,(H2,13,14,15,16)
InChIKeyHWADHNOYWSKHME-UHFFFAOYSA-N
XLogP1.84
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.99
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 89172846
CID 89172846
1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 121082538
1-ethyl-3-(5-hydroxy-6-methyl-1,3-benzothiazol-2-yl)urea
CID 59603073
1-ethyl-3-[5-hydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3-benzothiazol-2-yl]urea
CID 123556346
1-(7-bromo-6-methoxy-5-pyrimidin-5-yl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 141332443
1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea
CID 71655663
ethane;1-ethyl-3-(7-methyl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
CID 143598440
[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
CID 59603077
[2-(ethylcarbamoylamino)-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
CID 86664003
[2-(ethylcarbamoylamino)-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
CID 87222480
1-[7-(1-ethoxyethenyl)-5-phenylmethoxy-1,3-benzothiazol-2-yl]-3-ethylurea
CID 86663999
1-(5-butoxy-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 87276227

Frequently Asked Questions

What is the IUPAC name of CID 87276180?
The IUPAC name of CID 87276180 (CID 87276180) is not available.
What is the SMILES notation for CID 87276180?
The canonical SMILES for CID 87276180 is [B]c1cc(I)cc2nc(NC(=O)NCC)sc12.
What is the InChIKey of CID 87276180?
The InChIKey is HWADHNOYWSKHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BIN3OS/c1-2-13-9(16)15-10-14-7-4-5(12)3-6(11)8(7)17-10/h3-4H,2H2,1H3,(H2,13,14,15,16).
What are the key properties of CID 87276180?
CID 87276180 has a molecular weight of 356.99 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87276180 is sourced from PubChem (CID 87276180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).