2-cyclobutyl-5-[5-(4-isothiocyanato-3-methylphenyl)thiophen-2-yl]thiophene

C20H17NS3 — CID 178054479

IUPAC2-cyclobutyl-5-[5-(4-isothiocyanato-3-methylphenyl)thiophen-2-yl]thiophene
SMILESCc1cc(-c2ccc(-c3ccc(C4CCC4)s3)s2)ccc1N=C=S
InChIInChI=1S/C20H17NS3/c1-13-11-15(5-6-16(13)21-12-22)18-8-10-20(24-18)19-9-7-17(23-19)14-3-2-4-14/h5-11,14H,2-4H2,1H3
InChIKeyDWDMQOPFSQVISW-UHFFFAOYSA-N
MW367.56 g/mol
LogP7.45
Rot. Bonds4

About 2-cyclobutyl-5-[5-(4-isothiocyanato-3-methylphenyl)thiophen-2-yl]thiophene

2-cyclobutyl-5-[5-(4-isothiocyanato-3-methylphenyl)thiophen-2-yl]thiophene (PubChem CID 178054479) has the molecular formula C20H17NS3 and a molecular weight of 367.56 g/mol. Its IUPAC name is 2-cyclobutyl-5-[5-(4-isothiocyanato-3-methylphenyl)thiophen-2-yl]thiophene.

Molecular Properties

Compound Name2-cyclobutyl-5-[5-(4-isothiocyanato-3-methylphenyl)thiophen-2-yl]thiophene
PubChem CID178054479
Molecular FormulaC20H17NS3
Molecular Weight367.56 g/mol
Exact Mass367.05
IUPAC Name2-cyclobutyl-5-[5-(4-isothiocyanato-3-methylphenyl)thiophen-2-yl]thiophene
SMILESCc1cc(-c2ccc(-c3ccc(C4CCC4)s3)s2)ccc1N=C=S
InChIInChI=1S/C20H17NS3/c1-13-11-15(5-6-16(13)21-12-22)18-8-10-20(24-18)19-9-7-17(23-19)14-3-2-4-14/h5-11,14H,2-4H2,1H3
InChIKeyDWDMQOPFSQVISW-UHFFFAOYSA-N
XLogP7.45
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 ≤ 57.45
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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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-5-[5-(4-isothiocyanato-3-methylphenyl)thiophen-2-yl]thiophene?
The IUPAC name of 2-cyclobutyl-5-[5-(4-isothiocyanato-3-methylphenyl)thiophen-2-yl]thiophene (CID 178054479) is 2-cyclobutyl-5-[5-(4-isothiocyanato-3-methylphenyl)thiophen-2-yl]thiophene.
What is the SMILES notation for 2-cyclobutyl-5-[5-(4-isothiocyanato-3-methylphenyl)thiophen-2-yl]thiophene?
The canonical SMILES for 2-cyclobutyl-5-[5-(4-isothiocyanato-3-methylphenyl)thiophen-2-yl]thiophene is Cc1cc(-c2ccc(-c3ccc(C4CCC4)s3)s2)ccc1N=C=S.
What is the InChIKey of 2-cyclobutyl-5-[5-(4-isothiocyanato-3-methylphenyl)thiophen-2-yl]thiophene?
The InChIKey is DWDMQOPFSQVISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NS3/c1-13-11-15(5-6-16(13)21-12-22)18-8-10-20(24-18)19-9-7-17(23-19)14-3-2-4-14/h5-11,14H,2-4H2,1H3.
What are the key properties of 2-cyclobutyl-5-[5-(4-isothiocyanato-3-methylphenyl)thiophen-2-yl]thiophene?
2-cyclobutyl-5-[5-(4-isothiocyanato-3-methylphenyl)thiophen-2-yl]thiophene has a molecular weight of 367.56 g/mol, XLogP of 7.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-5-[5-(4-isothiocyanato-3-methylphenyl)thiophen-2-yl]thiophene is sourced from PubChem (CID 178054479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).