2-cyclopentyl-5-[5-(4-isothiocyanatophenyl)thiophen-2-yl]thiophene

C20H17NS3 — CID 178054372

IUPAC2-cyclopentyl-5-[5-(4-isothiocyanatophenyl)thiophen-2-yl]thiophene
SMILESS=C=Nc1ccc(-c2ccc(-c3ccc(C4CCCC4)s3)s2)cc1
InChIInChI=1S/C20H17NS3/c22-13-21-16-7-5-15(6-8-16)18-10-12-20(24-18)19-11-9-17(23-19)14-3-1-2-4-14/h5-12,14H,1-4H2
InChIKeyNTMRUTQGZSLPCK-UHFFFAOYSA-N
MW367.56 g/mol
LogP7.54
Rot. Bonds4

About 2-cyclopentyl-5-[5-(4-isothiocyanatophenyl)thiophen-2-yl]thiophene

2-cyclopentyl-5-[5-(4-isothiocyanatophenyl)thiophen-2-yl]thiophene (PubChem CID 178054372) has the molecular formula C20H17NS3 and a molecular weight of 367.56 g/mol. Its IUPAC name is 2-cyclopentyl-5-[5-(4-isothiocyanatophenyl)thiophen-2-yl]thiophene.

Molecular Properties

Compound Name2-cyclopentyl-5-[5-(4-isothiocyanatophenyl)thiophen-2-yl]thiophene
PubChem CID178054372
Molecular FormulaC20H17NS3
Molecular Weight367.56 g/mol
Exact Mass367.05
IUPAC Name2-cyclopentyl-5-[5-(4-isothiocyanatophenyl)thiophen-2-yl]thiophene
SMILESS=C=Nc1ccc(-c2ccc(-c3ccc(C4CCCC4)s3)s2)cc1
InChIInChI=1S/C20H17NS3/c22-13-21-16-7-5-15(6-8-16)18-10-12-20(24-18)19-11-9-17(23-19)14-3-1-2-4-14/h5-12,14H,1-4H2
InChIKeyNTMRUTQGZSLPCK-UHFFFAOYSA-N
XLogP7.54
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.56
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-cyclobutyl-5-[5-(4-isothiocyanato-3-methylphenyl)thiophen-2-yl]thiophene
CID 178054479
2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene
CID 178054373
2-cyclobutyl-5-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
CID 178054562
2-cyclopent-3-en-1-yl-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
CID 178054376
2-cyclobutyl-5-[4-(4-cyclopentylphenyl)-2,3-difluorophenyl]thiophene
CID 166999822
2-(cyclopentylmethyl)-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
CID 178054319
4-(5-cyclopentylthiophen-2-yl)-1,3-dihydroimidazole-2-thione
CID 25143092
isothiocyanatobenzene;sulfane
CID 159826768
1,3-diisothiocyanatobenzene
CID 18404
1-(4-tert-butylcyclohexyl)-4-isothiocyanatobenzene
CID 90912301
2-chloro-1-[2-(4-cyclohexylphenyl)ethynyl]-4-isothiocyanatobenzene
CID 170060105
2-(cyclobutylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene
CID 178054476

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-5-[5-(4-isothiocyanatophenyl)thiophen-2-yl]thiophene?
The IUPAC name of 2-cyclopentyl-5-[5-(4-isothiocyanatophenyl)thiophen-2-yl]thiophene (CID 178054372) is 2-cyclopentyl-5-[5-(4-isothiocyanatophenyl)thiophen-2-yl]thiophene.
What is the SMILES notation for 2-cyclopentyl-5-[5-(4-isothiocyanatophenyl)thiophen-2-yl]thiophene?
The canonical SMILES for 2-cyclopentyl-5-[5-(4-isothiocyanatophenyl)thiophen-2-yl]thiophene is S=C=Nc1ccc(-c2ccc(-c3ccc(C4CCCC4)s3)s2)cc1.
What is the InChIKey of 2-cyclopentyl-5-[5-(4-isothiocyanatophenyl)thiophen-2-yl]thiophene?
The InChIKey is NTMRUTQGZSLPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NS3/c22-13-21-16-7-5-15(6-8-16)18-10-12-20(24-18)19-11-9-17(23-19)14-3-1-2-4-14/h5-12,14H,1-4H2.
What are the key properties of 2-cyclopentyl-5-[5-(4-isothiocyanatophenyl)thiophen-2-yl]thiophene?
2-cyclopentyl-5-[5-(4-isothiocyanatophenyl)thiophen-2-yl]thiophene has a molecular weight of 367.56 g/mol, XLogP of 7.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5-[5-(4-isothiocyanatophenyl)thiophen-2-yl]thiophene is sourced from PubChem (CID 178054372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).