1,3-dichloro-5-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene

C23H15Cl2NS — CID 170414511

IUPAC1,3-dichloro-5-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene
SMILESCCc1ccc(-c2ccc(C#Cc3cc(Cl)c(N=C=S)c(Cl)c3)cc2)cc1
InChIInChI=1S/C23H15Cl2NS/c1-2-16-5-9-19(10-6-16)20-11-7-17(8-12-20)3-4-18-13-21(24)23(26-15-27)22(25)14-18/h5-14H,2H2,1H3
InChIKeyXTJXJUWRWJQOMJ-UHFFFAOYSA-N
MW408.35 g/mol
LogP7.36
Rot. Bonds3

About 1,3-dichloro-5-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene

1,3-dichloro-5-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene (PubChem CID 170414511) has the molecular formula C23H15Cl2NS and a molecular weight of 408.35 g/mol. Its IUPAC name is 1,3-dichloro-5-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene.

Molecular Properties

Compound Name1,3-dichloro-5-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene
PubChem CID170414511
Molecular FormulaC23H15Cl2NS
Molecular Weight408.35 g/mol
Exact Mass407.03
IUPAC Name1,3-dichloro-5-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene
SMILESCCc1ccc(-c2ccc(C#Cc3cc(Cl)c(N=C=S)c(Cl)c3)cc2)cc1
InChIInChI=1S/C23H15Cl2NS/c1-2-16-5-9-19(10-6-16)20-11-7-17(8-12-20)3-4-18-13-21(24)23(26-15-27)22(25)14-18/h5-14H,2H2,1H3
InChIKeyXTJXJUWRWJQOMJ-UHFFFAOYSA-N
XLogP7.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.35
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 170414470
4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
CID 101361583
4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 129308601
1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 170414502
5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
CID 171752430
1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 170414504
5-[2-(4-ethylphenyl)ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene
CID 176767967
1-chloro-5-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-2-isothiocyanato-3-methylbenzene
CID 171419568
4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol
CID 165392345
5-[4-(4-ethylphenyl)phenyl]-4-fluoro-2-isothiocyanatopyridine
CID 171432502
1-[4-(4-ethylphenyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene
CID 165392350
2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 101366720

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene?
The IUPAC name of 1,3-dichloro-5-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene (CID 170414511) is 1,3-dichloro-5-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene.
What is the SMILES notation for 1,3-dichloro-5-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene?
The canonical SMILES for 1,3-dichloro-5-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene is CCc1ccc(-c2ccc(C#Cc3cc(Cl)c(N=C=S)c(Cl)c3)cc2)cc1.
What is the InChIKey of 1,3-dichloro-5-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene?
The InChIKey is XTJXJUWRWJQOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2NS/c1-2-16-5-9-19(10-6-16)20-11-7-17(8-12-20)3-4-18-13-21(24)23(26-15-27)22(25)14-18/h5-14H,2H2,1H3.
What are the key properties of 1,3-dichloro-5-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene?
1,3-dichloro-5-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene has a molecular weight of 408.35 g/mol, XLogP of 7.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene is sourced from PubChem (CID 170414511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).