2-(3,5-difluoro-4-isothiocyanatophenyl)-5-[5-(2-methylbutyl)thiophen-2-yl]thiophene

C20H17F2NS3 — CID 178054570

IUPAC2-(3,5-difluoro-4-isothiocyanatophenyl)-5-[5-(2-methylbutyl)thiophen-2-yl]thiophene
SMILESCCC(C)Cc1ccc(-c2ccc(-c3cc(F)c(N=C=S)c(F)c3)s2)s1
InChIInChI=1S/C20H17F2NS3/c1-3-12(2)8-14-4-5-18(25-14)19-7-6-17(26-19)13-9-15(21)20(23-11-24)16(22)10-13/h4-7,9-10,12H,3,8H2,1-2H3
InChIKeyMMBYTSJYAYYYDE-UHFFFAOYSA-N
MW405.56 g/mol
LogP7.74
Rot. Bonds6

About 2-(3,5-difluoro-4-isothiocyanatophenyl)-5-[5-(2-methylbutyl)thiophen-2-yl]thiophene

2-(3,5-difluoro-4-isothiocyanatophenyl)-5-[5-(2-methylbutyl)thiophen-2-yl]thiophene (PubChem CID 178054570) has the molecular formula C20H17F2NS3 and a molecular weight of 405.56 g/mol. Its IUPAC name is 2-(3,5-difluoro-4-isothiocyanatophenyl)-5-[5-(2-methylbutyl)thiophen-2-yl]thiophene.

Molecular Properties

Compound Name2-(3,5-difluoro-4-isothiocyanatophenyl)-5-[5-(2-methylbutyl)thiophen-2-yl]thiophene
PubChem CID178054570
Molecular FormulaC20H17F2NS3
Molecular Weight405.56 g/mol
Exact Mass405.05
IUPAC Name2-(3,5-difluoro-4-isothiocyanatophenyl)-5-[5-(2-methylbutyl)thiophen-2-yl]thiophene
SMILESCCC(C)Cc1ccc(-c2ccc(-c3cc(F)c(N=C=S)c(F)c3)s2)s1
InChIInChI=1S/C20H17F2NS3/c1-3-12(2)8-14-4-5-18(25-14)19-7-6-17(26-19)13-9-15(21)20(23-11-24)16(22)10-13/h4-7,9-10,12H,3,8H2,1-2H3
InChIKeyMMBYTSJYAYYYDE-UHFFFAOYSA-N
XLogP7.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.56
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-difluoro-4-[2-(4-isothiocyanatophenyl)ethynyl]phenyl]-5-(2-methylbutyl)thiophene
CID 178054379
2-(cyclobutylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene
CID 178054476
2-(cyclopenten-1-ylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene
CID 178054426
2-(cyclopenten-1-yl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene
CID 178054533
2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]-5-hexylthiophene
CID 178054517
2-methyl-5-(2-methylbutyl)thiophene
CID 88977809
2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054566
5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 18521125
2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene
CID 178054546
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluorobenzene
CID 171752392
2-[2,6-difluoro-4-(4-propan-2-ylphenyl)phenyl]-5-ethylthiophene
CID 169290393
5-bromo-2-[5-[5-bromo-3-[(2S)-2-methylbutyl]thiophen-2-yl]thiophen-2-yl]-3-[(2S)-2-methylbutyl]thiophene
CID 71403239

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoro-4-isothiocyanatophenyl)-5-[5-(2-methylbutyl)thiophen-2-yl]thiophene?
The IUPAC name of 2-(3,5-difluoro-4-isothiocyanatophenyl)-5-[5-(2-methylbutyl)thiophen-2-yl]thiophene (CID 178054570) is 2-(3,5-difluoro-4-isothiocyanatophenyl)-5-[5-(2-methylbutyl)thiophen-2-yl]thiophene.
What is the SMILES notation for 2-(3,5-difluoro-4-isothiocyanatophenyl)-5-[5-(2-methylbutyl)thiophen-2-yl]thiophene?
The canonical SMILES for 2-(3,5-difluoro-4-isothiocyanatophenyl)-5-[5-(2-methylbutyl)thiophen-2-yl]thiophene is CCC(C)Cc1ccc(-c2ccc(-c3cc(F)c(N=C=S)c(F)c3)s2)s1.
What is the InChIKey of 2-(3,5-difluoro-4-isothiocyanatophenyl)-5-[5-(2-methylbutyl)thiophen-2-yl]thiophene?
The InChIKey is MMBYTSJYAYYYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NS3/c1-3-12(2)8-14-4-5-18(25-14)19-7-6-17(26-19)13-9-15(21)20(23-11-24)16(22)10-13/h4-7,9-10,12H,3,8H2,1-2H3.
What are the key properties of 2-(3,5-difluoro-4-isothiocyanatophenyl)-5-[5-(2-methylbutyl)thiophen-2-yl]thiophene?
2-(3,5-difluoro-4-isothiocyanatophenyl)-5-[5-(2-methylbutyl)thiophen-2-yl]thiophene has a molecular weight of 405.56 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoro-4-isothiocyanatophenyl)-5-[5-(2-methylbutyl)thiophen-2-yl]thiophene is sourced from PubChem (CID 178054570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).