CID 88850040

C24H22BF3N6S — CID 88850040

IUPAC—
SMILES[H]/N=C1/N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(c2ccc(N3CCN([B])CC3)cc2)C12CCC2
InChIInChI=1S/C24H22BF3N6S/c25-32-12-10-31(11-13-32)17-4-6-18(7-5-17)34-22(35)33(21(30)23(34)8-1-9-23)19-3-2-16(15-29)20(14-19)24(26,27)28/h2-7,14,30H,1,8-13H2/b30-21+
InChIKeyNBVURXWCFDUGNT-MWAVMZGNSA-N
MW494.36 g/mol
LogP4.29
Rot. Bonds3

About CID 88850040

CID 88850040 (PubChem CID 88850040) has the molecular formula C24H22BF3N6S and a molecular weight of 494.36 g/mol.

Molecular Properties

Compound NameCID 88850040
PubChem CID88850040
Molecular FormulaC24H22BF3N6S
Molecular Weight494.36 g/mol
Exact Mass494.17
IUPAC Name—
SMILES[H]/N=C1/N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(c2ccc(N3CCN([B])CC3)cc2)C12CCC2
InChIInChI=1S/C24H22BF3N6S/c25-32-12-10-31(11-13-32)17-4-6-18(7-5-17)34-22(35)33(21(30)23(34)8-1-9-23)19-3-2-16(15-29)20(14-19)24(26,27)28/h2-7,14,30H,1,8-13H2/b30-21+
InChIKeyNBVURXWCFDUGNT-MWAVMZGNSA-N
XLogP4.29
TPSA60.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.36
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 15952783
4-[5-[4-(methylaminomethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 86609861
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-propan-2-ylbenzamide
CID 86280583
4-[1-[4-(3-cyanopropyl)phenyl]-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 25267778
(E)-3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide
CID 15952994
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-imino-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide
CID 163606160
4-[5-[4-(aminomethyl)-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 146597864
4-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]butanamide
CID 15951523
4-(5-imino-4,4-dimethyl-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 54037240
4-[8-oxo-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 134164363
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-deuterio-N-methylbenzamide
CID 71604205
tert-butyl 4-[4-[8-imino-7-(4-isocyano-3-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate
CID 88849862

Frequently Asked Questions

What is the IUPAC name of CID 88850040?
The IUPAC name of CID 88850040 (CID 88850040) is not available.
What is the SMILES notation for CID 88850040?
The canonical SMILES for CID 88850040 is [H]/N=C1/N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(c2ccc(N3CCN([B])CC3)cc2)C12CCC2.
What is the InChIKey of CID 88850040?
The InChIKey is NBVURXWCFDUGNT-MWAVMZGNSA-N. The full InChI is InChI=1S/C24H22BF3N6S/c25-32-12-10-31(11-13-32)17-4-6-18(7-5-17)34-22(35)33(21(30)23(34)8-1-9-23)19-3-2-16(15-29)20(14-19)24(26,27)28/h2-7,14,30H,1,8-13H2/b30-21+.
What are the key properties of CID 88850040?
CID 88850040 has a molecular weight of 494.36 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88850040 is sourced from PubChem (CID 88850040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).