1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-cyano-1-(2,6-difluorophenyl)guanidine

C19H18F2N6OS2 — CID 21184427

IUPAC1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-cyano-1-(2,6-difluorophenyl)guanidine
SMILESCC(C)(C)c1cnc(CSc2cnc(N(/C(N)=N/C#N)c3c(F)cccc3F)s2)o1
InChIInChI=1S/C19H18F2N6OS2/c1-19(2,3)13-7-24-14(28-13)9-29-15-8-25-18(30-15)27(17(23)26-10-22)16-11(20)5-4-6-12(16)21/h4-8H,9H2,1-3H3,(H2,23,26)
InChIKeyCHHDTHGRWCEBHW-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.93
Rot. Bonds5

About 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-cyano-1-(2,6-difluorophenyl)guanidine

1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-cyano-1-(2,6-difluorophenyl)guanidine (PubChem CID 21184427) has the molecular formula C19H18F2N6OS2 and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-cyano-1-(2,6-difluorophenyl)guanidine.

Molecular Properties

Compound Name1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-cyano-1-(2,6-difluorophenyl)guanidine
PubChem CID21184427
Molecular FormulaC19H18F2N6OS2
Molecular Weight448.52 g/mol
Exact Mass448.10
IUPAC Name1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-cyano-1-(2,6-difluorophenyl)guanidine
SMILESCC(C)(C)c1cnc(CSc2cnc(N(/C(N)=N/C#N)c3c(F)cccc3F)s2)o1
InChIInChI=1S/C19H18F2N6OS2/c1-19(2,3)13-7-24-14(28-13)9-29-15-8-25-18(30-15)27(17(23)26-10-22)16-11(20)5-4-6-12(16)21/h4-8H,9H2,1-3H3,(H2,23,26)
InChIKeyCHHDTHGRWCEBHW-UHFFFAOYSA-N
XLogP4.93
TPSA104.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-cyano-1-(2,6-difluorophenyl)guanidine?
The IUPAC name of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-cyano-1-(2,6-difluorophenyl)guanidine (CID 21184427) is 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-cyano-1-(2,6-difluorophenyl)guanidine.
What is the SMILES notation for 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-cyano-1-(2,6-difluorophenyl)guanidine?
The canonical SMILES for 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-cyano-1-(2,6-difluorophenyl)guanidine is CC(C)(C)c1cnc(CSc2cnc(N(/C(N)=N/C#N)c3c(F)cccc3F)s2)o1.
What is the InChIKey of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-cyano-1-(2,6-difluorophenyl)guanidine?
The InChIKey is CHHDTHGRWCEBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6OS2/c1-19(2,3)13-7-24-14(28-13)9-29-15-8-25-18(30-15)27(17(23)26-10-22)16-11(20)5-4-6-12(16)21/h4-8H,9H2,1-3H3,(H2,23,26).
What are the key properties of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-cyano-1-(2,6-difluorophenyl)guanidine?
1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-cyano-1-(2,6-difluorophenyl)guanidine has a molecular weight of 448.52 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-cyano-1-(2,6-difluorophenyl)guanidine is sourced from PubChem (CID 21184427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).