5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile

C13H8BrN3S — CID 82702976

IUPAC5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2ccc(Br)cc2C#N)c1
InChIInChI=1S/C13H8BrN3S/c14-11-1-2-13(10(4-11)6-16)17-7-12-3-9(5-15)8-18-12/h1-4,8,17H,7H2
InChIKeyFNDPJEXPQMLHHU-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.87
Rot. Bonds3

About 5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile

5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile (PubChem CID 82702976) has the molecular formula C13H8BrN3S and a molecular weight of 318.20 g/mol. Its IUPAC name is 5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile
PubChem CID82702976
Molecular FormulaC13H8BrN3S
Molecular Weight318.20 g/mol
Exact Mass316.96
IUPAC Name5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2ccc(Br)cc2C#N)c1
InChIInChI=1S/C13H8BrN3S/c14-11-1-2-13(10(4-11)6-16)17-7-12-3-9(5-15)8-18-12/h1-4,8,17H,7H2
InChIKeyFNDPJEXPQMLHHU-UHFFFAOYSA-N
XLogP3.87
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carboxamide
CID 82707727
5-[(4-bromo-2,3-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 107787716
5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 114003380
5-bromo-2-[(3-cyanophenyl)methylamino]benzonitrile
CID 82708745
3-bromo-4-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide
CID 79614192
5-[[(4-bromophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79553080
5-[(sulfanylamino)methyl]thiophene-3-carbonitrile
CID 163226439
5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile
CID 79613761
5-[(2,4,5-trifluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614216
5-[(2,4,5-trichloroanilino)methyl]thiophene-3-carbonitrile
CID 79606257
5-bromo-2-[(5-nitrothiophen-3-yl)methylamino]benzonitrile
CID 82707984
5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile
CID 82707756

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile (CID 82702976) is 5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile is N#Cc1csc(CNc2ccc(Br)cc2C#N)c1.
What is the InChIKey of 5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile?
The InChIKey is FNDPJEXPQMLHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3S/c14-11-1-2-13(10(4-11)6-16)17-7-12-3-9(5-15)8-18-12/h1-4,8,17H,7H2.
What are the key properties of 5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile?
5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile has a molecular weight of 318.20 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 82702976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).