1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene

C24H23Cl2NS — CID 170414502

IUPAC1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCC1CCC(c2ccc(C#Cc3cc(Cl)c(N=C=S)c(Cl)c3)cc2)CC1
InChIInChI=1S/C24H23Cl2NS/c1-2-3-17-6-10-20(11-7-17)21-12-8-18(9-13-21)4-5-19-14-22(25)24(27-16-28)23(26)15-19/h8-9,12-15,17,20H,2-3,6-7,10-11H2,1H3
InChIKeyRPPQRUSIAYWONO-UHFFFAOYSA-N
MW428.43 g/mol
LogP8.20
Rot. Bonds4

About 1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene

1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene (PubChem CID 170414502) has the molecular formula C24H23Cl2NS and a molecular weight of 428.43 g/mol. Its IUPAC name is 1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
PubChem CID170414502
Molecular FormulaC24H23Cl2NS
Molecular Weight428.43 g/mol
Exact Mass427.09
IUPAC Name1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCC1CCC(c2ccc(C#Cc3cc(Cl)c(N=C=S)c(Cl)c3)cc2)CC1
InChIInChI=1S/C24H23Cl2NS/c1-2-3-17-6-10-20(11-7-17)21-12-8-18(9-13-21)4-5-19-14-22(25)24(27-16-28)23(26)15-19/h8-9,12-15,17,20H,2-3,6-7,10-11H2,1H3
InChIKeyRPPQRUSIAYWONO-UHFFFAOYSA-N
XLogP8.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.43
LogP ≤ 58.20
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

1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 170414504
1-chloro-5-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-2-isothiocyanato-3-methylbenzene
CID 171419568
1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 163272795
1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 165392310
1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 20683446
1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene
CID 22123958
1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 19777678
1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene
CID 67864703
1,2,4,5-tetrafluoro-3-isothiocyanato-6-[4-(4-propylcyclohexyl)phenyl]benzene
CID 156643590
trimethyl-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]silane
CID 21480252
1-(4-ethylcyclohexyl)-4-(4-propylcyclohexyl)benzene
CID 20538372
1,3-dichloro-5-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene
CID 170414511

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene (CID 170414502) is 1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene is CCCC1CCC(c2ccc(C#Cc3cc(Cl)c(N=C=S)c(Cl)c3)cc2)CC1.
What is the InChIKey of 1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is RPPQRUSIAYWONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2NS/c1-2-3-17-6-10-20(11-7-17)21-12-8-18(9-13-21)4-5-19-14-22(25)24(27-16-28)23(26)15-19/h8-9,12-15,17,20H,2-3,6-7,10-11H2,1H3.
What are the key properties of 1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 428.43 g/mol, XLogP of 8.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 170414502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).