CID 146617947

C19H20F3N4O3S2- — CID 146617947

IUPAC—
SMILESCC(C)(O)c1ncc(/[S-](=O)=N/C(=O)Nc2c3c(nc(C(F)(F)F)c2C2CC2)CCC3)s1
InChIInChI=1S/C19H20F3N4O3S2/c1-18(2,28)16-23-8-12(30-16)31(29)26-17(27)25-14-10-4-3-5-11(10)24-15(19(20,21)22)13(14)9-6-7-9/h8-9,28H,3-7H2,1-2H3,(H,24,25,27)/q-1
InChIKeyLLJNLXICZCELFS-UHFFFAOYSA-N
MW473.52 g/mol
LogP4.89
Rot. Bonds4

About CID 146617947

CID 146617947 (PubChem CID 146617947) has the molecular formula C19H20F3N4O3S2- and a molecular weight of 473.52 g/mol.

Molecular Properties

Compound NameCID 146617947
PubChem CID146617947
Molecular FormulaC19H20F3N4O3S2-
Molecular Weight473.52 g/mol
Exact Mass473.09
IUPAC Name—
SMILESCC(C)(O)c1ncc(/[S-](=O)=N/C(=O)Nc2c3c(nc(C(F)(F)F)c2C2CC2)CCC3)s1
InChIInChI=1S/C19H20F3N4O3S2/c1-18(2,28)16-23-8-12(30-16)31(29)26-17(27)25-14-10-4-3-5-11(10)24-15(19(20,21)22)13(14)9-6-7-9/h8-9,28H,3-7H2,1-2H3,(H,24,25,27)/q-1
InChIKeyLLJNLXICZCELFS-UHFFFAOYSA-N
XLogP4.89
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 146617947?
The IUPAC name of CID 146617947 (CID 146617947) is not available.
What is the SMILES notation for CID 146617947?
The canonical SMILES for CID 146617947 is CC(C)(O)c1ncc(/[S-](=O)=N/C(=O)Nc2c3c(nc(C(F)(F)F)c2C2CC2)CCC3)s1.
What is the InChIKey of CID 146617947?
The InChIKey is LLJNLXICZCELFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N4O3S2/c1-18(2,28)16-23-8-12(30-16)31(29)26-17(27)25-14-10-4-3-5-11(10)24-15(19(20,21)22)13(14)9-6-7-9/h8-9,28H,3-7H2,1-2H3,(H,24,25,27)/q-1.
What are the key properties of CID 146617947?
CID 146617947 has a molecular weight of 473.52 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146617947 is sourced from PubChem (CID 146617947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).