CID 166713085

C19H24FN4O3S- — CID 166713085

IUPAC—
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)/N=[S-](=O)/c1cnn2c1OCCC2
InChIInChI=1S/C19H24FN4O3S/c1-11(2)14-8-13(20)9-15(12(3)4)17(14)22-19(25)23-28(26)16-10-21-24-6-5-7-27-18(16)24/h8-12H,5-7H2,1-4H3,(H,22,25)/q-1
InChIKeyZLBQALVATLTBLG-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.79
Rot. Bonds4

About CID 166713085

CID 166713085 (PubChem CID 166713085) has the molecular formula C19H24FN4O3S- and a molecular weight of 407.49 g/mol.

Molecular Properties

Compound NameCID 166713085
PubChem CID166713085
Molecular FormulaC19H24FN4O3S-
Molecular Weight407.49 g/mol
Exact Mass407.16
IUPAC Name—
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)/N=[S-](=O)/c1cnn2c1OCCC2
InChIInChI=1S/C19H24FN4O3S/c1-11(2)14-8-13(20)9-15(12(3)4)17(14)22-19(25)23-28(26)16-10-21-24-6-5-7-27-18(16)24/h8-12H,5-7H2,1-4H3,(H,22,25)/q-1
InChIKeyZLBQALVATLTBLG-UHFFFAOYSA-N
XLogP4.79
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.79
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 166713085?
The IUPAC name of CID 166713085 (CID 166713085) is not available.
What is the SMILES notation for CID 166713085?
The canonical SMILES for CID 166713085 is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)/N=[S-](=O)/c1cnn2c1OCCC2.
What is the InChIKey of CID 166713085?
The InChIKey is ZLBQALVATLTBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN4O3S/c1-11(2)14-8-13(20)9-15(12(3)4)17(14)22-19(25)23-28(26)16-10-21-24-6-5-7-27-18(16)24/h8-12H,5-7H2,1-4H3,(H,22,25)/q-1.
What are the key properties of CID 166713085?
CID 166713085 has a molecular weight of 407.49 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166713085 is sourced from PubChem (CID 166713085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).