2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene

C17H11F2NS2 — CID 178054566

IUPAC2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
SMILESFc1cc(C#Cc2ccc(CC3CC3)s2)cc(F)c1N=C=S
InChIInChI=1S/C17H11F2NS2/c18-15-8-12(9-16(19)17(15)20-10-21)3-4-13-5-6-14(22-13)7-11-1-2-11/h5-6,8-9,11H,1-2,7H2
InChIKeyZAAOHTRGPFLXAP-UHFFFAOYSA-N
MW331.41 g/mol
LogP5.11
Rot. Bonds3

About 2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene

2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene (PubChem CID 178054566) has the molecular formula C17H11F2NS2 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
PubChem CID178054566
Molecular FormulaC17H11F2NS2
Molecular Weight331.41 g/mol
Exact Mass331.03
IUPAC Name2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
SMILESFc1cc(C#Cc2ccc(CC3CC3)s2)cc(F)c1N=C=S
InChIInChI=1S/C17H11F2NS2/c18-15-8-12(9-16(19)17(15)20-10-21)3-4-13-5-6-14(22-13)7-11-1-2-11/h5-6,8-9,11H,1-2,7H2
InChIKeyZAAOHTRGPFLXAP-UHFFFAOYSA-N
XLogP5.11
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.41
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclobutylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene
CID 178054476
2-(cyclopentylmethyl)-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
CID 178054319
2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene
CID 178054546
2-cyclobutyl-5-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
CID 178054562
2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054290
5-[2-[4-(4-cyclopentylcyclohexyl)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 146262152
1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 163272795
5-[2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene
CID 176768016
2-[2-[2,6-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene
CID 178054447
5-[2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 170936781
2-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-6-(3,5-difluoro-4-isothiocyanatophenyl)-1H-indene
CID 177335887
2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272964

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene?
The IUPAC name of 2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene (CID 178054566) is 2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene.
What is the SMILES notation for 2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene?
The canonical SMILES for 2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene is Fc1cc(C#Cc2ccc(CC3CC3)s2)cc(F)c1N=C=S.
What is the InChIKey of 2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene?
The InChIKey is ZAAOHTRGPFLXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2NS2/c18-15-8-12(9-16(19)17(15)20-10-21)3-4-13-5-6-14(22-13)7-11-1-2-11/h5-6,8-9,11H,1-2,7H2.
What are the key properties of 2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene?
2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene has a molecular weight of 331.41 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene is sourced from PubChem (CID 178054566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).