2-cyano-4-cyclobutylidene-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxobutanamide

C16H14F2N2O2S — CID 167929011

IUPAC2-cyano-4-cyclobutylidene-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxobutanamide
SMILESN#CC(C(=O)C=C1CCC1)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H14F2N2O2S/c17-16(18)23-12-6-4-11(5-7-12)20-15(22)13(9-19)14(21)8-10-2-1-3-10/h4-8,13,16H,1-3H2,(H,20,22)
InChIKeyUIAFTJPSNAYGRD-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.76
Rot. Bonds6

About 2-cyano-4-cyclobutylidene-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxobutanamide

2-cyano-4-cyclobutylidene-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxobutanamide (PubChem CID 167929011) has the molecular formula C16H14F2N2O2S and a molecular weight of 336.36 g/mol. Its IUPAC name is 2-cyano-4-cyclobutylidene-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxobutanamide.

Molecular Properties

Compound Name2-cyano-4-cyclobutylidene-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxobutanamide
PubChem CID167929011
Molecular FormulaC16H14F2N2O2S
Molecular Weight336.36 g/mol
Exact Mass336.07
IUPAC Name2-cyano-4-cyclobutylidene-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxobutanamide
SMILESN#CC(C(=O)C=C1CCC1)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H14F2N2O2S/c17-16(18)23-12-6-4-11(5-7-12)20-15(22)13(9-19)14(21)8-10-2-1-3-10/h4-8,13,16H,1-3H2,(H,20,22)
InChIKeyUIAFTJPSNAYGRD-UHFFFAOYSA-N
XLogP3.76
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-cyano-3-cyclopentyl-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxopropanamide
CID 98431547
1-cyano-N-[4-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide
CID 80598971
1-cyano-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide
CID 61459503
2-(4-cyanophenoxy)-N-[4-(difluoromethylsulfanyl)phenyl]propanamide
CID 78773604
N-[4-(difluoromethylsulfanyl)phenyl]-3-(ethylamino)-2-methylpropanamide
CID 62851819
4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496914
(2R)-2-cyano-3-(2,3-dihydro-1H-inden-5-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 98448720
4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 47031736
4-amino-N-[4-(difluoromethylsulfanyl)phenyl]-3-fluorobenzamide
CID 63188288
(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide
CID 9248974
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 2383887
N-(3-cyanophenyl)-4-(difluoromethylsulfanyl)benzamide
CID 17469695

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-cyclobutylidene-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxobutanamide?
The IUPAC name of 2-cyano-4-cyclobutylidene-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxobutanamide (CID 167929011) is 2-cyano-4-cyclobutylidene-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxobutanamide.
What is the SMILES notation for 2-cyano-4-cyclobutylidene-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxobutanamide?
The canonical SMILES for 2-cyano-4-cyclobutylidene-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxobutanamide is N#CC(C(=O)C=C1CCC1)C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 2-cyano-4-cyclobutylidene-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxobutanamide?
The InChIKey is UIAFTJPSNAYGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O2S/c17-16(18)23-12-6-4-11(5-7-12)20-15(22)13(9-19)14(21)8-10-2-1-3-10/h4-8,13,16H,1-3H2,(H,20,22).
What are the key properties of 2-cyano-4-cyclobutylidene-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxobutanamide?
2-cyano-4-cyclobutylidene-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxobutanamide has a molecular weight of 336.36 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-cyclobutylidene-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxobutanamide is sourced from PubChem (CID 167929011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).