1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene

C22H19NS — CID 170060159

IUPAC1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene
SMILESCc1cc(N=C=S)ccc1C#Cc1ccc(C2=CCCCC2)cc1
InChIInChI=1S/C22H19NS/c1-17-15-22(23-16-24)14-13-19(17)10-7-18-8-11-21(12-9-18)20-5-3-2-4-6-20/h5,8-9,11-15H,2-4,6H2,1H3
InChIKeyCNJBZLXMLORRBH-UHFFFAOYSA-N
MW329.47 g/mol
LogP6.09
Rot. Bonds2

About 1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene

1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene (PubChem CID 170060159) has the molecular formula C22H19NS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene.

Molecular Properties

Compound Name1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene
PubChem CID170060159
Molecular FormulaC22H19NS
Molecular Weight329.47 g/mol
Exact Mass329.12
IUPAC Name1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene
SMILESCc1cc(N=C=S)ccc1C#Cc1ccc(C2=CCCCC2)cc1
InChIInChI=1S/C22H19NS/c1-17-15-22(23-16-24)14-13-19(17)10-7-18-8-11-21(12-9-18)20-5-3-2-4-6-20/h5,8-9,11-15H,2-4,6H2,1H3
InChIKeyCNJBZLXMLORRBH-UHFFFAOYSA-N
XLogP6.09
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.47
LogP ≤ 56.09
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'}

Analyze 1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene 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

1,4-bis[2-(4-methylphenyl)ethynyl]naphthalene;2-(cyclohexen-1-yl)-3-fluoro-1,4-bis[2-(4-methylphenyl)ethynyl]benzene;2-(cyclohexen-1-yl)-3-fluoro-1-[2-(4-methoxyphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene;2-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1-[2-(4-methylphenyl)ethynyl]benzene;bis(2-methyl-4-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-1-[2-(4-methylphenyl)ethynyl]benzene);2-methyl-1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 163558711
2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene
CID 178054302
4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 129308601
4-[2-(4-butylphenyl)ethynyl]-2-(cyclopenten-1-yl)-1-[2-(4-methylphenyl)ethynyl]benzene
CID 159592595
2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene
CID 158296087
2-chloro-1-[2-(4-cyclohexylphenyl)ethynyl]-4-isothiocyanatobenzene
CID 170060105
4-methoxy-2-methyl-1-[2-(4-methylphenyl)ethynyl]benzene
CID 142297569
2-(cyclopenten-1-yl)-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054453
4-isothiocyanato-2-methyl-1-[2-(2-pent-1-enylphenyl)ethynyl]benzene
CID 175986962
1-[2-[4-[2-(2,4-dimethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 21359661
1-(4-phenylphenyl)cycloheptene
CID 58982123
1-isothiocyanatocyclododecene
CID 71412443

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene?
The IUPAC name of 1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene (CID 170060159) is 1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene.
What is the SMILES notation for 1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene?
The canonical SMILES for 1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene is Cc1cc(N=C=S)ccc1C#Cc1ccc(C2=CCCCC2)cc1.
What is the InChIKey of 1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene?
The InChIKey is CNJBZLXMLORRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NS/c1-17-15-22(23-16-24)14-13-19(17)10-7-18-8-11-21(12-9-18)20-5-3-2-4-6-20/h5,8-9,11-15H,2-4,6H2,1H3.
What are the key properties of 1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene?
1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene has a molecular weight of 329.47 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene is sourced from PubChem (CID 170060159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).