5-[[(4-bromophenyl)methylamino]methyl]thiophene-3-carbonitrile

C13H11BrN2S — CID 79553080

IUPAC5-[[(4-bromophenyl)methylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCc2ccc(Br)cc2)c1
InChIInChI=1S/C13H11BrN2S/c14-12-3-1-10(2-4-12)7-16-8-13-5-11(6-15)9-17-13/h1-5,9,16H,7-8H2
InChIKeyHMLHHVSXFPBIGQ-UHFFFAOYSA-N
MW307.22 g/mol
LogP3.67
Rot. Bonds4

About 5-[[(4-bromophenyl)methylamino]methyl]thiophene-3-carbonitrile

5-[[(4-bromophenyl)methylamino]methyl]thiophene-3-carbonitrile (PubChem CID 79553080) has the molecular formula C13H11BrN2S and a molecular weight of 307.22 g/mol. Its IUPAC name is 5-[[(4-bromophenyl)methylamino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[(4-bromophenyl)methylamino]methyl]thiophene-3-carbonitrile
PubChem CID79553080
Molecular FormulaC13H11BrN2S
Molecular Weight307.22 g/mol
Exact Mass305.98
IUPAC Name5-[[(4-bromophenyl)methylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCc2ccc(Br)cc2)c1
InChIInChI=1S/C13H11BrN2S/c14-12-3-1-10(2-4-12)7-16-8-13-5-11(6-15)9-17-13/h1-5,9,16H,7-8H2
InChIKeyHMLHHVSXFPBIGQ-UHFFFAOYSA-N
XLogP3.67
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79545257
5-[[(4-chlorophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79545494
5-[[(5-bromothiophen-3-yl)methylamino]methyl]thiophene-3-carbonitrile
CID 115673615
5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79552851
5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 82702976
5-[(sulfanylamino)methyl]thiophene-3-carbonitrile
CID 163226439
N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine
CID 28833347
N-[(4-bromothiophen-2-yl)methyl]-1-phenylmethanamine
CID 4792507
5-[(2,2-difluoroethylamino)methyl]thiophene-3-carbonitrile
CID 115405928
N-[(4-bromothiophen-2-yl)methyl]-1-(4-cyanophenyl)methanesulfonamide
CID 61068581
5-[(2-pyridin-4-ylethylamino)methyl]thiophene-3-carbonitrile
CID 79614452
5-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]thiophene-3-carbonitrile
CID 79553621

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-bromophenyl)methylamino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[(4-bromophenyl)methylamino]methyl]thiophene-3-carbonitrile (CID 79553080) is 5-[[(4-bromophenyl)methylamino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[(4-bromophenyl)methylamino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[(4-bromophenyl)methylamino]methyl]thiophene-3-carbonitrile is N#Cc1csc(CNCc2ccc(Br)cc2)c1.
What is the InChIKey of 5-[[(4-bromophenyl)methylamino]methyl]thiophene-3-carbonitrile?
The InChIKey is HMLHHVSXFPBIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2S/c14-12-3-1-10(2-4-12)7-16-8-13-5-11(6-15)9-17-13/h1-5,9,16H,7-8H2.
What are the key properties of 5-[[(4-bromophenyl)methylamino]methyl]thiophene-3-carbonitrile?
5-[[(4-bromophenyl)methylamino]methyl]thiophene-3-carbonitrile has a molecular weight of 307.22 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-bromophenyl)methylamino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79553080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).