1-(cyclohexylideneamino)-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one

C17H14F3N3OS — CID 59099164

IUPAC1-(cyclohexylideneamino)-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccs2)n(N=C2CCCCC2)c1=O
InChIInChI=1S/C17H14F3N3OS/c1-21-15-12(17(18,19)20)10-13(14-8-5-9-25-14)23(16(15)24)22-11-6-3-2-4-7-11/h5,8-10H,2-4,6-7H2
InChIKeyISPWSIBOURXJLR-UHFFFAOYSA-N
MW365.38 g/mol
LogP5.31
Rot. Bonds2

About 1-(cyclohexylideneamino)-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one

1-(cyclohexylideneamino)-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59099164) has the molecular formula C17H14F3N3OS and a molecular weight of 365.38 g/mol. Its IUPAC name is 1-(cyclohexylideneamino)-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(cyclohexylideneamino)-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one
PubChem CID59099164
Molecular FormulaC17H14F3N3OS
Molecular Weight365.38 g/mol
Exact Mass365.08
IUPAC Name1-(cyclohexylideneamino)-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccs2)n(N=C2CCCCC2)c1=O
InChIInChI=1S/C17H14F3N3OS/c1-21-15-12(17(18,19)20)10-13(14-8-5-9-25-14)23(16(15)24)22-11-6-3-2-4-7-11/h5,8-10H,2-4,6-7H2
InChIKeyISPWSIBOURXJLR-UHFFFAOYSA-N
XLogP5.31
TPSA38.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.38
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylideneamino)-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(cyclohexylideneamino)-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one (CID 59099164) is 1-(cyclohexylideneamino)-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(cyclohexylideneamino)-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(cyclohexylideneamino)-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2cccs2)n(N=C2CCCCC2)c1=O.
What is the InChIKey of 1-(cyclohexylideneamino)-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is ISPWSIBOURXJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3OS/c1-21-15-12(17(18,19)20)10-13(14-8-5-9-25-14)23(16(15)24)22-11-6-3-2-4-7-11/h5,8-10H,2-4,6-7H2.
What are the key properties of 1-(cyclohexylideneamino)-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one?
1-(cyclohexylideneamino)-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 365.38 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylideneamino)-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59099164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).