1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene

C18H13F2NOS — CID 101359608

IUPAC1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene
SMILESCCCOc1ccc(C#Cc2cc(F)c(N=C=S)c(F)c2)cc1
InChIInChI=1S/C18H13F2NOS/c1-2-9-22-15-7-5-13(6-8-15)3-4-14-10-16(19)18(21-12-23)17(20)11-14/h5-8,10-11H,2,9H2,1H3
InChIKeyRBIDHMDBGDXVRX-UHFFFAOYSA-N
MW329.37 g/mol
LogP4.89
Rot. Bonds4

About 1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene

1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene (PubChem CID 101359608) has the molecular formula C18H13F2NOS and a molecular weight of 329.37 g/mol. Its IUPAC name is 1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene
PubChem CID101359608
Molecular FormulaC18H13F2NOS
Molecular Weight329.37 g/mol
Exact Mass329.07
IUPAC Name1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene
SMILESCCCOc1ccc(C#Cc2cc(F)c(N=C=S)c(F)c2)cc1
InChIInChI=1S/C18H13F2NOS/c1-2-9-22-15-7-5-13(6-8-15)3-4-14-10-16(19)18(21-12-23)17(20)11-14/h5-8,10-11H,2,9H2,1H3
InChIKeyRBIDHMDBGDXVRX-UHFFFAOYSA-N
XLogP4.89
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 54.89
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'}

Analyze 1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 139757161
2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene
CID 101363359
5-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 169279756
1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene
CID 67865457
2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857665
1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
CID 67858071
3,4-difluoro-1-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pyrrole
CID 102499066
2,3,6-trifluoro-5-[2-(4-propoxyphenyl)ethynyl]pyridine
CID 23190806
1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 102582576
1-[2-[2,6-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-pentoxybenzene
CID 102017762
2-[2-(3,4-difluorophenyl)ethynyl]-1,3-difluoro-5-(4-propoxyphenyl)benzene
CID 67685723
1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 170414470

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene?
The IUPAC name of 1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene (CID 101359608) is 1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene?
The canonical SMILES for 1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene is CCCOc1ccc(C#Cc2cc(F)c(N=C=S)c(F)c2)cc1.
What is the InChIKey of 1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene?
The InChIKey is RBIDHMDBGDXVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NOS/c1-2-9-22-15-7-5-13(6-8-15)3-4-14-10-16(19)18(21-12-23)17(20)11-14/h5-8,10-11H,2,9H2,1H3.
What are the key properties of 1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene?
1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene has a molecular weight of 329.37 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 101359608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).