3-[4-isocyanato-3,5-di(propan-2-yl)phenyl]thiophene

C17H19NOS — CID 18461720

IUPAC3-[4-isocyanato-3,5-di(propan-2-yl)phenyl]thiophene
SMILESCC(C)c1cc(-c2ccsc2)cc(C(C)C)c1N=C=O
InChIInChI=1S/C17H19NOS/c1-11(2)15-7-14(13-5-6-20-9-13)8-16(12(3)4)17(15)18-10-19/h5-9,11-12H,1-4H3
InChIKeyYEKPQPIBVKMUOT-UHFFFAOYSA-N
MW285.41 g/mol
LogP5.63
Rot. Bonds4

About 3-[4-isocyanato-3,5-di(propan-2-yl)phenyl]thiophene

3-[4-isocyanato-3,5-di(propan-2-yl)phenyl]thiophene (PubChem CID 18461720) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-[4-isocyanato-3,5-di(propan-2-yl)phenyl]thiophene.

Molecular Properties

Compound Name3-[4-isocyanato-3,5-di(propan-2-yl)phenyl]thiophene
PubChem CID18461720
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name3-[4-isocyanato-3,5-di(propan-2-yl)phenyl]thiophene
SMILESCC(C)c1cc(-c2ccsc2)cc(C(C)C)c1N=C=O
InChIInChI=1S/C17H19NOS/c1-11(2)15-7-14(13-5-6-20-9-13)8-16(12(3)4)17(15)18-10-19/h5-9,11-12H,1-4H3
InChIKeyYEKPQPIBVKMUOT-UHFFFAOYSA-N
XLogP5.63
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.41
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-isocyanato-3,5-di(propan-2-yl)phenyl]thiophene?
The IUPAC name of 3-[4-isocyanato-3,5-di(propan-2-yl)phenyl]thiophene (CID 18461720) is 3-[4-isocyanato-3,5-di(propan-2-yl)phenyl]thiophene.
What is the SMILES notation for 3-[4-isocyanato-3,5-di(propan-2-yl)phenyl]thiophene?
The canonical SMILES for 3-[4-isocyanato-3,5-di(propan-2-yl)phenyl]thiophene is CC(C)c1cc(-c2ccsc2)cc(C(C)C)c1N=C=O.
What is the InChIKey of 3-[4-isocyanato-3,5-di(propan-2-yl)phenyl]thiophene?
The InChIKey is YEKPQPIBVKMUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-11(2)15-7-14(13-5-6-20-9-13)8-16(12(3)4)17(15)18-10-19/h5-9,11-12H,1-4H3.
What are the key properties of 3-[4-isocyanato-3,5-di(propan-2-yl)phenyl]thiophene?
3-[4-isocyanato-3,5-di(propan-2-yl)phenyl]thiophene has a molecular weight of 285.41 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-isocyanato-3,5-di(propan-2-yl)phenyl]thiophene is sourced from PubChem (CID 18461720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).