1-(4,4-difluorobut-3-enyl)-3-phenyl-1λ4-thia-2,4-diazacyclopenta-1,4-diene

C12H12F2N2S — CID 57247225

IUPAC1-(4,4-difluorobut-3-enyl)-3-phenyl-1λ4-thia-2,4-diazacyclopenta-1,4-diene
SMILESFC(F)=CCCS1=NC(c2ccccc2)N=C1
InChIInChI=1S/C12H12F2N2S/c13-11(14)7-4-8-17-9-15-12(16-17)10-5-2-1-3-6-10/h1-3,5-7,9,12H,4,8H2
InChIKeyUXSINVMXHMVJKA-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.70
Rot. Bonds4

About 1-(4,4-difluorobut-3-enyl)-3-phenyl-1λ4-thia-2,4-diazacyclopenta-1,4-diene

1-(4,4-difluorobut-3-enyl)-3-phenyl-1λ4-thia-2,4-diazacyclopenta-1,4-diene (PubChem CID 57247225) has the molecular formula C12H12F2N2S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-(4,4-difluorobut-3-enyl)-3-phenyl-1λ4-thia-2,4-diazacyclopenta-1,4-diene.

Molecular Properties

Compound Name1-(4,4-difluorobut-3-enyl)-3-phenyl-1λ4-thia-2,4-diazacyclopenta-1,4-diene
PubChem CID57247225
Molecular FormulaC12H12F2N2S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name1-(4,4-difluorobut-3-enyl)-3-phenyl-1λ4-thia-2,4-diazacyclopenta-1,4-diene
SMILESFC(F)=CCCS1=NC(c2ccccc2)N=C1
InChIInChI=1S/C12H12F2N2S/c13-11(14)7-4-8-17-9-15-12(16-17)10-5-2-1-3-6-10/h1-3,5-7,9,12H,4,8H2
InChIKeyUXSINVMXHMVJKA-UHFFFAOYSA-N
XLogP3.70
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorobut-3-enyl)-3-phenyl-1λ4-thia-2,4-diazacyclopenta-1,4-diene?
The IUPAC name of 1-(4,4-difluorobut-3-enyl)-3-phenyl-1λ4-thia-2,4-diazacyclopenta-1,4-diene (CID 57247225) is 1-(4,4-difluorobut-3-enyl)-3-phenyl-1λ4-thia-2,4-diazacyclopenta-1,4-diene.
What is the SMILES notation for 1-(4,4-difluorobut-3-enyl)-3-phenyl-1λ4-thia-2,4-diazacyclopenta-1,4-diene?
The canonical SMILES for 1-(4,4-difluorobut-3-enyl)-3-phenyl-1λ4-thia-2,4-diazacyclopenta-1,4-diene is FC(F)=CCCS1=NC(c2ccccc2)N=C1.
What is the InChIKey of 1-(4,4-difluorobut-3-enyl)-3-phenyl-1λ4-thia-2,4-diazacyclopenta-1,4-diene?
The InChIKey is UXSINVMXHMVJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2S/c13-11(14)7-4-8-17-9-15-12(16-17)10-5-2-1-3-6-10/h1-3,5-7,9,12H,4,8H2.
What are the key properties of 1-(4,4-difluorobut-3-enyl)-3-phenyl-1λ4-thia-2,4-diazacyclopenta-1,4-diene?
1-(4,4-difluorobut-3-enyl)-3-phenyl-1λ4-thia-2,4-diazacyclopenta-1,4-diene has a molecular weight of 254.31 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorobut-3-enyl)-3-phenyl-1λ4-thia-2,4-diazacyclopenta-1,4-diene is sourced from PubChem (CID 57247225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).