1-cyano-N-[4-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide

C12H10F2N2OS — CID 80598971

IUPAC1-cyano-N-[4-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide
SMILESN#CC1(C(=O)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C12H10F2N2OS/c13-11(14)18-9-3-1-8(2-4-9)16-10(17)12(7-15)5-6-12/h1-4,11H,5-6H2,(H,16,17)
InChIKeyIGDDELAQEKDLET-UHFFFAOYSA-N
MW268.29 g/mol
LogP3.24
Rot. Bonds4

About 1-cyano-N-[4-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide

1-cyano-N-[4-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 80598971) has the molecular formula C12H10F2N2OS and a molecular weight of 268.29 g/mol. Its IUPAC name is 1-cyano-N-[4-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[4-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide
PubChem CID80598971
Molecular FormulaC12H10F2N2OS
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name1-cyano-N-[4-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide
SMILESN#CC1(C(=O)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C12H10F2N2OS/c13-11(14)18-9-3-1-8(2-4-9)16-10(17)12(7-15)5-6-12/h1-4,11H,5-6H2,(H,16,17)
InChIKeyIGDDELAQEKDLET-UHFFFAOYSA-N
XLogP3.24
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyano-N-[4-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide
CID 61459503
N-[4-(carbamoylamino)phenyl]-1-cyanocyclopentane-1-carboxamide
CID 31812989
1-cyano-N-(4-iodophenyl)cyclobutane-1-carboxamide
CID 78995000
4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]oxane-4-carboxamide
CID 115439018
N-[4-(difluoromethylsulfanyl)phenyl]-3-ethylpyrrolidine-3-carboxamide
CID 63139535
(2R)-1-N,2-N-bis[4-(difluoromethylsulfanyl)phenyl]-3-methylidenecyclopropane-1,2-dicarboxamide
CID 42917162
1-cyano-N-(1H-pyrrol-3-yl)cyclopropane-1-carboxamide
CID 115181401
4-[(1-cyanocyclohexanecarbonyl)amino]benzamide
CID 60581823
1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 80599421
(1R,4R,6S)-6-bromo-4-(dibromomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 11947496
6-bromo-4-(dibromomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 5218924
1-cyano-N-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 80598456

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[4-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-cyano-N-[4-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide (CID 80598971) is 1-cyano-N-[4-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-[4-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-cyano-N-[4-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide is N#CC1(C(=O)Nc2ccc(SC(F)F)cc2)CC1.
What is the InChIKey of 1-cyano-N-[4-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is IGDDELAQEKDLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2OS/c13-11(14)18-9-3-1-8(2-4-9)16-10(17)12(7-15)5-6-12/h1-4,11H,5-6H2,(H,16,17).
What are the key properties of 1-cyano-N-[4-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide?
1-cyano-N-[4-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 268.29 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[4-(difluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 80598971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).