CID 58198043

C20H24F2N2O3S — CID 58198043

IUPAC—
SMILESCCOc1ccc2c(c1)C1(NC(=S)N(C)C1=O)C1(CCC(OC(F)F)CC1)C2
InChIInChI=1S/C20H24F2N2O3S/c1-3-26-14-5-4-12-11-19(8-6-13(7-9-19)27-17(21)22)20(15(12)10-14)16(25)24(2)18(28)23-20/h4-5,10,13,17H,3,6-9,11H2,1-2H3,(H,23,28)
InChIKeyGCUFGMUGGJYMGY-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.35
Rot. Bonds4

About CID 58198043

CID 58198043 (PubChem CID 58198043) has the molecular formula C20H24F2N2O3S and a molecular weight of 410.49 g/mol.

Molecular Properties

Compound NameCID 58198043
PubChem CID58198043
Molecular FormulaC20H24F2N2O3S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Name—
SMILESCCOc1ccc2c(c1)C1(NC(=S)N(C)C1=O)C1(CCC(OC(F)F)CC1)C2
InChIInChI=1S/C20H24F2N2O3S/c1-3-26-14-5-4-12-11-19(8-6-13(7-9-19)27-17(21)22)20(15(12)10-14)16(25)24(2)18(28)23-20/h4-5,10,13,17H,3,6-9,11H2,1-2H3,(H,23,28)
InChIKeyGCUFGMUGGJYMGY-UHFFFAOYSA-N
XLogP3.35
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 58198043?
The IUPAC name of CID 58198043 (CID 58198043) is not available.
What is the SMILES notation for CID 58198043?
The canonical SMILES for CID 58198043 is CCOc1ccc2c(c1)C1(NC(=S)N(C)C1=O)C1(CCC(OC(F)F)CC1)C2.
What is the InChIKey of CID 58198043?
The InChIKey is GCUFGMUGGJYMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O3S/c1-3-26-14-5-4-12-11-19(8-6-13(7-9-19)27-17(21)22)20(15(12)10-14)16(25)24(2)18(28)23-20/h4-5,10,13,17H,3,6-9,11H2,1-2H3,(H,23,28).
What are the key properties of CID 58198043?
CID 58198043 has a molecular weight of 410.49 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58198043 is sourced from PubChem (CID 58198043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).