3-[(4-fluorophenyl)methyl]-1-(3,4,4-trifluorobut-3-enyl)-1λ4-thia-2,4-diazacyclopenta-1,4-diene

C13H12F4N2S — CID 57046014

IUPAC3-[(4-fluorophenyl)methyl]-1-(3,4,4-trifluorobut-3-enyl)-1λ4-thia-2,4-diazacyclopenta-1,4-diene
SMILESFC(F)=C(F)CCS1=NC(Cc2ccc(F)cc2)N=C1
InChIInChI=1S/C13H12F4N2S/c14-10-3-1-9(2-4-10)7-12-18-8-20(19-12)6-5-11(15)13(16)17/h1-4,8,12H,5-7H2
InChIKeyVQXWWIIFUQEXFF-UHFFFAOYSA-N
MW304.31 g/mol
LogP4.01
Rot. Bonds5

About 3-[(4-fluorophenyl)methyl]-1-(3,4,4-trifluorobut-3-enyl)-1λ4-thia-2,4-diazacyclopenta-1,4-diene

3-[(4-fluorophenyl)methyl]-1-(3,4,4-trifluorobut-3-enyl)-1λ4-thia-2,4-diazacyclopenta-1,4-diene (PubChem CID 57046014) has the molecular formula C13H12F4N2S and a molecular weight of 304.31 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-1-(3,4,4-trifluorobut-3-enyl)-1λ4-thia-2,4-diazacyclopenta-1,4-diene.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-1-(3,4,4-trifluorobut-3-enyl)-1λ4-thia-2,4-diazacyclopenta-1,4-diene
PubChem CID57046014
Molecular FormulaC13H12F4N2S
Molecular Weight304.31 g/mol
Exact Mass304.07
IUPAC Name3-[(4-fluorophenyl)methyl]-1-(3,4,4-trifluorobut-3-enyl)-1λ4-thia-2,4-diazacyclopenta-1,4-diene
SMILESFC(F)=C(F)CCS1=NC(Cc2ccc(F)cc2)N=C1
InChIInChI=1S/C13H12F4N2S/c14-10-3-1-9(2-4-10)7-12-18-8-20(19-12)6-5-11(15)13(16)17/h1-4,8,12H,5-7H2
InChIKeyVQXWWIIFUQEXFF-UHFFFAOYSA-N
XLogP4.01
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-Phenyl-4,5-dihydro-1,3-thiazole
CID 22220895
(s)-4-Benzyl-2-thiazoline
CID 129709702
2-(2,6-Difluorophenyl)-5-phenyl-4,5-dihydro-1,3-thiazole
CID 76319736
4-[[3-(Trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 54102121
1-(4,4-Difluorobut-3-enyl)-3-phenyl-1lambda4-thia-2,4-diazacyclopenta-1,4-diene
CID 57247225
4-(3,4-Difluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazole
CID 68047876
4-(4-Fluorophenyl)-4,5-dihydro-1,3-thiazole
CID 68047882
4-(4-Fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazole
CID 69079996
(4R)-5-(3-fluorophenyl)-2,4-dimethyl-4,5-dihydro-1,3-thiazole
CID 70296254
(4R)-5-(4-fluorophenyl)-2,4-dimethyl-4,5-dihydro-1,3-thiazole
CID 70298389
5-(3-Fluorophenyl)-2-methyl-4,5-dihydro-1,3-thiazole
CID 70299629
(4R)-2-bromo-5-(3-fluorophenyl)-4-methyl-4,5-dihydro-1,3-thiazole
CID 70299630

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-1-(3,4,4-trifluorobut-3-enyl)-1λ4-thia-2,4-diazacyclopenta-1,4-diene?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-1-(3,4,4-trifluorobut-3-enyl)-1λ4-thia-2,4-diazacyclopenta-1,4-diene (CID 57046014) is 3-[(4-fluorophenyl)methyl]-1-(3,4,4-trifluorobut-3-enyl)-1λ4-thia-2,4-diazacyclopenta-1,4-diene.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-1-(3,4,4-trifluorobut-3-enyl)-1λ4-thia-2,4-diazacyclopenta-1,4-diene?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-1-(3,4,4-trifluorobut-3-enyl)-1λ4-thia-2,4-diazacyclopenta-1,4-diene is FC(F)=C(F)CCS1=NC(Cc2ccc(F)cc2)N=C1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-1-(3,4,4-trifluorobut-3-enyl)-1λ4-thia-2,4-diazacyclopenta-1,4-diene?
The InChIKey is VQXWWIIFUQEXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2S/c14-10-3-1-9(2-4-10)7-12-18-8-20(19-12)6-5-11(15)13(16)17/h1-4,8,12H,5-7H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-1-(3,4,4-trifluorobut-3-enyl)-1λ4-thia-2,4-diazacyclopenta-1,4-diene?
3-[(4-fluorophenyl)methyl]-1-(3,4,4-trifluorobut-3-enyl)-1λ4-thia-2,4-diazacyclopenta-1,4-diene has a molecular weight of 304.31 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-1-(3,4,4-trifluorobut-3-enyl)-1λ4-thia-2,4-diazacyclopenta-1,4-diene is sourced from PubChem (CID 57046014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).