6-amino-3,5-dicyano-2,4-bis(2-fluorophenyl)-2,4-dihydrothiopyran-3-carbothioamide

C20H14F2N4S2 — CID 166611230

IUPAC6-amino-3,5-dicyano-2,4-bis(2-fluorophenyl)-2,4-dihydrothiopyran-3-carbothioamide
SMILESN#CC1=C(N)SC(c2ccccc2F)C(C#N)(C(N)=S)C1c1ccccc1F
InChIInChI=1S/C20H14F2N4S2/c21-14-7-3-1-5-11(14)16-13(9-23)18(25)28-17(20(16,10-24)19(26)27)12-6-2-4-8-15(12)22/h1-8,16-17H,25H2,(H2,26,27)
InChIKeyVCSHSRMEVVMBMM-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.03
Rot. Bonds3

About 6-amino-3,5-dicyano-2,4-bis(2-fluorophenyl)-2,4-dihydrothiopyran-3-carbothioamide

6-amino-3,5-dicyano-2,4-bis(2-fluorophenyl)-2,4-dihydrothiopyran-3-carbothioamide (PubChem CID 166611230) has the molecular formula C20H14F2N4S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 6-amino-3,5-dicyano-2,4-bis(2-fluorophenyl)-2,4-dihydrothiopyran-3-carbothioamide.

Molecular Properties

Compound Name6-amino-3,5-dicyano-2,4-bis(2-fluorophenyl)-2,4-dihydrothiopyran-3-carbothioamide
PubChem CID166611230
Molecular FormulaC20H14F2N4S2
Molecular Weight412.49 g/mol
Exact Mass412.06
IUPAC Name6-amino-3,5-dicyano-2,4-bis(2-fluorophenyl)-2,4-dihydrothiopyran-3-carbothioamide
SMILESN#CC1=C(N)SC(c2ccccc2F)C(C#N)(C(N)=S)C1c1ccccc1F
InChIInChI=1S/C20H14F2N4S2/c21-14-7-3-1-5-11(14)16-13(9-23)18(25)28-17(20(16,10-24)19(26)27)12-6-2-4-8-15(12)22/h1-8,16-17H,25H2,(H2,26,27)
InChIKeyVCSHSRMEVVMBMM-UHFFFAOYSA-N
XLogP4.03
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3,5-dicyano-2,4-bis(2-fluorophenyl)-2,4-dihydrothiopyran-3-carbothioamide?
The IUPAC name of 6-amino-3,5-dicyano-2,4-bis(2-fluorophenyl)-2,4-dihydrothiopyran-3-carbothioamide (CID 166611230) is 6-amino-3,5-dicyano-2,4-bis(2-fluorophenyl)-2,4-dihydrothiopyran-3-carbothioamide.
What is the SMILES notation for 6-amino-3,5-dicyano-2,4-bis(2-fluorophenyl)-2,4-dihydrothiopyran-3-carbothioamide?
The canonical SMILES for 6-amino-3,5-dicyano-2,4-bis(2-fluorophenyl)-2,4-dihydrothiopyran-3-carbothioamide is N#CC1=C(N)SC(c2ccccc2F)C(C#N)(C(N)=S)C1c1ccccc1F.
What is the InChIKey of 6-amino-3,5-dicyano-2,4-bis(2-fluorophenyl)-2,4-dihydrothiopyran-3-carbothioamide?
The InChIKey is VCSHSRMEVVMBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4S2/c21-14-7-3-1-5-11(14)16-13(9-23)18(25)28-17(20(16,10-24)19(26)27)12-6-2-4-8-15(12)22/h1-8,16-17H,25H2,(H2,26,27).
What are the key properties of 6-amino-3,5-dicyano-2,4-bis(2-fluorophenyl)-2,4-dihydrothiopyran-3-carbothioamide?
6-amino-3,5-dicyano-2,4-bis(2-fluorophenyl)-2,4-dihydrothiopyran-3-carbothioamide has a molecular weight of 412.49 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3,5-dicyano-2,4-bis(2-fluorophenyl)-2,4-dihydrothiopyran-3-carbothioamide is sourced from PubChem (CID 166611230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).