5-[[(5-bromothiophen-3-yl)methylamino]methyl]thiophene-3-carbonitrile

C11H9BrN2S2 — CID 115673615

IUPAC5-[[(5-bromothiophen-3-yl)methylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCc2csc(Br)c2)c1
InChIInChI=1S/C11H9BrN2S2/c12-11-2-9(7-16-11)4-14-5-10-1-8(3-13)6-15-10/h1-2,6-7,14H,4-5H2
InChIKeyLAXJHGUCPQOUEN-UHFFFAOYSA-N
MW313.25 g/mol
LogP3.73
Rot. Bonds4

About 5-[[(5-bromothiophen-3-yl)methylamino]methyl]thiophene-3-carbonitrile

5-[[(5-bromothiophen-3-yl)methylamino]methyl]thiophene-3-carbonitrile (PubChem CID 115673615) has the molecular formula C11H9BrN2S2 and a molecular weight of 313.25 g/mol. Its IUPAC name is 5-[[(5-bromothiophen-3-yl)methylamino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[(5-bromothiophen-3-yl)methylamino]methyl]thiophene-3-carbonitrile
PubChem CID115673615
Molecular FormulaC11H9BrN2S2
Molecular Weight313.25 g/mol
Exact Mass311.94
IUPAC Name5-[[(5-bromothiophen-3-yl)methylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCc2csc(Br)c2)c1
InChIInChI=1S/C11H9BrN2S2/c12-11-2-9(7-16-11)4-14-5-10-1-8(3-13)6-15-10/h1-2,6-7,14H,4-5H2
InChIKeyLAXJHGUCPQOUEN-UHFFFAOYSA-N
XLogP3.73
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(4-bromophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79553080
5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79545257
5-[[(4-chlorophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79545494
5-[(sulfanylamino)methyl]thiophene-3-carbonitrile
CID 163226439
2-[(5-bromothiophen-3-yl)methylamino]acetonitrile
CID 130688668
5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79552851
N-[(5-bromothiophen-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 43432019
5-[(2,2-difluoroethylamino)methyl]thiophene-3-carbonitrile
CID 115405928
5-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]thiophene-3-carbonitrile
CID 79553621
5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carbonitrile
CID 79553786
3-[(5-bromothiophen-3-yl)methylamino]benzonitrile
CID 43646973
N-[(5-bromothiophen-3-yl)methyl]hydroxylamine
CID 82686785

Frequently Asked Questions

What is the IUPAC name of 5-[[(5-bromothiophen-3-yl)methylamino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[(5-bromothiophen-3-yl)methylamino]methyl]thiophene-3-carbonitrile (CID 115673615) is 5-[[(5-bromothiophen-3-yl)methylamino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[(5-bromothiophen-3-yl)methylamino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[(5-bromothiophen-3-yl)methylamino]methyl]thiophene-3-carbonitrile is N#Cc1csc(CNCc2csc(Br)c2)c1.
What is the InChIKey of 5-[[(5-bromothiophen-3-yl)methylamino]methyl]thiophene-3-carbonitrile?
The InChIKey is LAXJHGUCPQOUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2S2/c12-11-2-9(7-16-11)4-14-5-10-1-8(3-13)6-15-10/h1-2,6-7,14H,4-5H2.
What are the key properties of 5-[[(5-bromothiophen-3-yl)methylamino]methyl]thiophene-3-carbonitrile?
5-[[(5-bromothiophen-3-yl)methylamino]methyl]thiophene-3-carbonitrile has a molecular weight of 313.25 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-bromothiophen-3-yl)methylamino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 115673615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).