1-chloro-5-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-2-isothiocyanato-3-methylbenzene

C26H26ClNS — CID 171419568

IUPAC1-chloro-5-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-2-isothiocyanato-3-methylbenzene
SMILESCc1cc(C#Cc2ccc(C3CCC(CC4CC4)CC3)cc2)cc(Cl)c1N=C=S
InChIInChI=1S/C26H26ClNS/c1-18-14-22(16-25(27)26(18)28-17-29)5-2-19-6-10-23(11-7-19)24-12-8-21(9-13-24)15-20-3-4-20/h6-7,10-11,14,16,20-21,24H,3-4,8-9,12-13,15H2,1H3
InChIKeyGMXZPLDDKSLUFB-UHFFFAOYSA-N
MW420.02 g/mol
LogP7.86
Rot. Bonds4

About 1-chloro-5-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-2-isothiocyanato-3-methylbenzene

1-chloro-5-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-2-isothiocyanato-3-methylbenzene (PubChem CID 171419568) has the molecular formula C26H26ClNS and a molecular weight of 420.02 g/mol. Its IUPAC name is 1-chloro-5-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-2-isothiocyanato-3-methylbenzene.

Molecular Properties

Compound Name1-chloro-5-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-2-isothiocyanato-3-methylbenzene
PubChem CID171419568
Molecular FormulaC26H26ClNS
Molecular Weight420.02 g/mol
Exact Mass419.15
IUPAC Name1-chloro-5-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-2-isothiocyanato-3-methylbenzene
SMILESCc1cc(C#Cc2ccc(C3CCC(CC4CC4)CC3)cc2)cc(Cl)c1N=C=S
InChIInChI=1S/C26H26ClNS/c1-18-14-22(16-25(27)26(18)28-17-29)5-2-19-6-10-23(11-7-19)24-12-8-21(9-13-24)15-20-3-4-20/h6-7,10-11,14,16,20-21,24H,3-4,8-9,12-13,15H2,1H3
InChIKeyGMXZPLDDKSLUFB-UHFFFAOYSA-N
XLogP7.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.02
LogP ≤ 57.86
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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-2-isothiocyanato-3-methylbenzene?
The IUPAC name of 1-chloro-5-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-2-isothiocyanato-3-methylbenzene (CID 171419568) is 1-chloro-5-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-2-isothiocyanato-3-methylbenzene.
What is the SMILES notation for 1-chloro-5-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-2-isothiocyanato-3-methylbenzene?
The canonical SMILES for 1-chloro-5-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-2-isothiocyanato-3-methylbenzene is Cc1cc(C#Cc2ccc(C3CCC(CC4CC4)CC3)cc2)cc(Cl)c1N=C=S.
What is the InChIKey of 1-chloro-5-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-2-isothiocyanato-3-methylbenzene?
The InChIKey is GMXZPLDDKSLUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNS/c1-18-14-22(16-25(27)26(18)28-17-29)5-2-19-6-10-23(11-7-19)24-12-8-21(9-13-24)15-20-3-4-20/h6-7,10-11,14,16,20-21,24H,3-4,8-9,12-13,15H2,1H3.
What are the key properties of 1-chloro-5-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-2-isothiocyanato-3-methylbenzene?
1-chloro-5-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-2-isothiocyanato-3-methylbenzene has a molecular weight of 420.02 g/mol, XLogP of 7.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-2-isothiocyanato-3-methylbenzene is sourced from PubChem (CID 171419568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).