5-[[4-(difluoromethylsulfanyl)anilino]methyl]thiophene-3-carbonitrile

C13H10F2N2S2 — CID 79614426

IUPAC5-[[4-(difluoromethylsulfanyl)anilino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C13H10F2N2S2/c14-13(15)19-11-3-1-10(2-4-11)17-7-12-5-9(6-16)8-18-12/h1-5,8,13,17H,7H2
InChIKeyLNFNBCONVDAANO-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.55
Rot. Bonds5

About 5-[[4-(difluoromethylsulfanyl)anilino]methyl]thiophene-3-carbonitrile

5-[[4-(difluoromethylsulfanyl)anilino]methyl]thiophene-3-carbonitrile (PubChem CID 79614426) has the molecular formula C13H10F2N2S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 5-[[4-(difluoromethylsulfanyl)anilino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-(difluoromethylsulfanyl)anilino]methyl]thiophene-3-carbonitrile
PubChem CID79614426
Molecular FormulaC13H10F2N2S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name5-[[4-(difluoromethylsulfanyl)anilino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C13H10F2N2S2/c14-13(15)19-11-3-1-10(2-4-11)17-7-12-5-9(6-16)8-18-12/h1-5,8,13,17H,7H2
InChIKeyLNFNBCONVDAANO-UHFFFAOYSA-N
XLogP4.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline
CID 43673183
3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile
CID 43229244
5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile
CID 79613664
5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79614520
5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614251
5-[(2,2-difluoroethylamino)methyl]thiophene-3-carbonitrile
CID 115405928
5-[[(6-bromo-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile
CID 115925174
5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 79605817
5-[[4-(pyrrolidin-1-ylmethyl)anilino]methyl]thiophene-3-carbonitrile
CID 79610908
propan-2-yl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate
CID 79610904
5-[(pyridin-3-ylamino)methyl]thiophene-3-carbonitrile
CID 79606035
5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carbonitrile
CID 115564177

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(difluoromethylsulfanyl)anilino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[4-(difluoromethylsulfanyl)anilino]methyl]thiophene-3-carbonitrile (CID 79614426) is 5-[[4-(difluoromethylsulfanyl)anilino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[4-(difluoromethylsulfanyl)anilino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[4-(difluoromethylsulfanyl)anilino]methyl]thiophene-3-carbonitrile is N#Cc1csc(CNc2ccc(SC(F)F)cc2)c1.
What is the InChIKey of 5-[[4-(difluoromethylsulfanyl)anilino]methyl]thiophene-3-carbonitrile?
The InChIKey is LNFNBCONVDAANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2S2/c14-13(15)19-11-3-1-10(2-4-11)17-7-12-5-9(6-16)8-18-12/h1-5,8,13,17H,7H2.
What are the key properties of 5-[[4-(difluoromethylsulfanyl)anilino]methyl]thiophene-3-carbonitrile?
5-[[4-(difluoromethylsulfanyl)anilino]methyl]thiophene-3-carbonitrile has a molecular weight of 296.37 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(difluoromethylsulfanyl)anilino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79614426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).