[4-[2-(2-cyclopropyl-3-fluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate

C19H12F3NS — CID 142543758

IUPAC[4-[2-(2-cyclopropyl-3-fluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
SMILESCc1ccc(C#Cc2cc(F)c(SC#N)c(F)c2)c(C2CC2)c1F
InChIInChI=1S/C19H12F3NS/c1-11-2-4-13(17(18(11)22)14-6-7-14)5-3-12-8-15(20)19(24-10-23)16(21)9-12/h2,4,8-9,14H,6-7H2,1H3
InChIKeyYZXUVTVBGHIEBI-UHFFFAOYSA-N
MW343.37 g/mol
LogP5.26
Rot. Bonds2

About [4-[2-(2-cyclopropyl-3-fluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate

[4-[2-(2-cyclopropyl-3-fluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate (PubChem CID 142543758) has the molecular formula C19H12F3NS and a molecular weight of 343.37 g/mol. Its IUPAC name is [4-[2-(2-cyclopropyl-3-fluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate.

Molecular Properties

Compound Name[4-[2-(2-cyclopropyl-3-fluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
PubChem CID142543758
Molecular FormulaC19H12F3NS
Molecular Weight343.37 g/mol
Exact Mass343.06
IUPAC Name[4-[2-(2-cyclopropyl-3-fluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
SMILESCc1ccc(C#Cc2cc(F)c(SC#N)c(F)c2)c(C2CC2)c1F
InChIInChI=1S/C19H12F3NS/c1-11-2-4-13(17(18(11)22)14-6-7-14)5-3-12-8-15(20)19(24-10-23)16(21)9-12/h2,4,8-9,14H,6-7H2,1H3
InChIKeyYZXUVTVBGHIEBI-UHFFFAOYSA-N
XLogP5.26
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.37
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(2-cyclopropyl-3-fluoro-4-pentylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
CID 138486987
[2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate
CID 146262167
[2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate
CID 126684326
[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane
CID 145192915
[4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
CID 138486950
[2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate
CID 155260923
[4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane
CID 145339495
[4-[2-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate
CID 174156983
[4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]-2-methylcyclohexen-1-yl]ethynyl]-2,6-difluorophenyl] thiocyanate
CID 174197775
[2,6-difluoro-4-[2-[2-methyl-4-[4-(2-methylbutyl)cyclohexyl]cyclohexen-1-yl]ethynyl]phenyl] thiocyanate
CID 174197785
[4-(4-cyclopropylphenyl)-2,3,5,6-tetrafluorophenyl] thiocyanate
CID 170190197
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-cyclopropyl-3-fluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate?
The IUPAC name of [4-[2-(2-cyclopropyl-3-fluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate (CID 142543758) is [4-[2-(2-cyclopropyl-3-fluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate.
What is the SMILES notation for [4-[2-(2-cyclopropyl-3-fluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate?
The canonical SMILES for [4-[2-(2-cyclopropyl-3-fluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate is Cc1ccc(C#Cc2cc(F)c(SC#N)c(F)c2)c(C2CC2)c1F.
What is the InChIKey of [4-[2-(2-cyclopropyl-3-fluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate?
The InChIKey is YZXUVTVBGHIEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3NS/c1-11-2-4-13(17(18(11)22)14-6-7-14)5-3-12-8-15(20)19(24-10-23)16(21)9-12/h2,4,8-9,14H,6-7H2,1H3.
What are the key properties of [4-[2-(2-cyclopropyl-3-fluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate?
[4-[2-(2-cyclopropyl-3-fluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate has a molecular weight of 343.37 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-cyclopropyl-3-fluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate is sourced from PubChem (CID 142543758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).