CID 166152858

C23H28F3N4OS- — CID 166152858

IUPAC—
SMILESCC.Cc1cnc(C(F)(F)F)cc1C.[H]N=[S-](=O)c1cc(C2(C#N)CC2)cnc1C(=C)CC
InChIInChI=1S/C13H14N3OS.C8H8F3N.C2H6/c1-3-9(2)12-11(18(15)17)6-10(7-16-12)13(8-14)4-5-13;1-5-3-7(8(9,10)11)12-4-6(5)2;1-2/h6-7,15H,2-5H2,1H3;3-4H,1-2H3;1-2H3/q-1;;
InChIKeyLIQRHWNREIMMRU-UHFFFAOYSA-N
MW465.57 g/mol
LogP6.89
Rot. Bonds4

About CID 166152858

CID 166152858 (PubChem CID 166152858) has the molecular formula C23H28F3N4OS- and a molecular weight of 465.57 g/mol.

Molecular Properties

Compound NameCID 166152858
PubChem CID166152858
Molecular FormulaC23H28F3N4OS-
Molecular Weight465.57 g/mol
Exact Mass465.19
IUPAC Name—
SMILESCC.Cc1cnc(C(F)(F)F)cc1C.[H]N=[S-](=O)c1cc(C2(C#N)CC2)cnc1C(=C)CC
InChIInChI=1S/C13H14N3OS.C8H8F3N.C2H6/c1-3-9(2)12-11(18(15)17)6-10(7-16-12)13(8-14)4-5-13;1-5-3-7(8(9,10)11)12-4-6(5)2;1-2/h6-7,15H,2-5H2,1H3;3-4H,1-2H3;1-2H3/q-1;;
InChIKeyLIQRHWNREIMMRU-UHFFFAOYSA-N
XLogP6.89
TPSA90.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166152858?
The IUPAC name of CID 166152858 (CID 166152858) is not available.
What is the SMILES notation for CID 166152858?
The canonical SMILES for CID 166152858 is CC.Cc1cnc(C(F)(F)F)cc1C.[H]N=[S-](=O)c1cc(C2(C#N)CC2)cnc1C(=C)CC.
What is the InChIKey of CID 166152858?
The InChIKey is LIQRHWNREIMMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N3OS.C8H8F3N.C2H6/c1-3-9(2)12-11(18(15)17)6-10(7-16-12)13(8-14)4-5-13;1-5-3-7(8(9,10)11)12-4-6(5)2;1-2/h6-7,15H,2-5H2,1H3;3-4H,1-2H3;1-2H3/q-1;;.
What are the key properties of CID 166152858?
CID 166152858 has a molecular weight of 465.57 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166152858 is sourced from PubChem (CID 166152858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).