1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione

C19H22F3NO2S — CID 67640042

IUPAC1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
SMILESCCCSc1cc(C(F)(F)F)ccc1C(=O)C(=CN(C)C)C(=O)C1CC1
InChIInChI=1S/C19H22F3NO2S/c1-4-9-26-16-10-13(19(20,21)22)7-8-14(16)18(25)15(11-23(2)3)17(24)12-5-6-12/h7-8,10-12H,4-6,9H2,1-3H3
InChIKeyRSQHESAVALTBKV-UHFFFAOYSA-N
MW385.45 g/mol
LogP4.81
Rot. Bonds8

About 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione

1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione (PubChem CID 67640042) has the molecular formula C19H22F3NO2S and a molecular weight of 385.45 g/mol. Its IUPAC name is 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
PubChem CID67640042
Molecular FormulaC19H22F3NO2S
Molecular Weight385.45 g/mol
Exact Mass385.13
IUPAC Name1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
SMILESCCCSc1cc(C(F)(F)F)ccc1C(=O)C(=CN(C)C)C(=O)C1CC1
InChIInChI=1S/C19H22F3NO2S/c1-4-9-26-16-10-13(19(20,21)22)7-8-14(16)18(25)15(11-23(2)3)17(24)12-5-6-12/h7-8,10-12H,4-6,9H2,1-3H3
InChIKeyRSQHESAVALTBKV-UHFFFAOYSA-N
XLogP4.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.81
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-Cyclopropyl-3-(2-methylthio-4-trifluoromethylphenyl)-1,3-propanedione
CID 11120178
2-[2-Butan-2-ylsulfonyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile
CID 18977949
2-[2-Butan-2-ylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile
CID 18978012
2-(Cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile
CID 18978022
2-Cyano-3-cyclopropyl-1-(2-n-propylthio-4-trifluoromethylphenyl)-propan-1,3-dione
CID 18978030
3-[(Dimethylamino)methyl]-7-(trifluoromethyl)-2,3-dihydrothiochromen-4-one;hydrochloride
CID 20448217
1-[2-Butan-2-ylsulfanyl-4-(trifluoromethyl)phenyl]-3-cyclopropylpropane-1,3-dione
CID 53710104
2-[2-Cyclohexylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile
CID 54186562
1-cyclopropyl-2-(dimethylaminomethylidene)-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione
CID 54371365
3-cyclopropyl-2-(N,N-dimethylaminomethylene)-1-[2-(1-methylpropylsulphenyl)-4-trifluoromethylphenyl]propan-1,3-dione
CID 54541976
3-Cyclopropyl-3-(diethylamino)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 57168834
3-Cyclopropyl-3-(dimethylamino)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 57244358

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione (CID 67640042) is 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione is CCCSc1cc(C(F)(F)F)ccc1C(=O)C(=CN(C)C)C(=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione?
The InChIKey is RSQHESAVALTBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO2S/c1-4-9-26-16-10-13(19(20,21)22)7-8-14(16)18(25)15(11-23(2)3)17(24)12-5-6-12/h7-8,10-12H,4-6,9H2,1-3H3.
What are the key properties of 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione?
1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione has a molecular weight of 385.45 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione is sourced from PubChem (CID 67640042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).