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

C12H7BrCl2N2S — CID 107787716

IUPAC5-[(4-bromo-2,3-dichloroanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2ccc(Br)c(Cl)c2Cl)c1
InChIInChI=1S/C12H7BrCl2N2S/c13-9-1-2-10(12(15)11(9)14)17-5-8-3-7(4-16)6-18-8/h1-3,6,17H,5H2
InChIKeyNPLDTIYMDIUCPV-UHFFFAOYSA-N
MW362.08 g/mol
LogP5.30
Rot. Bonds3

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

5-[(4-bromo-2,3-dichloroanilino)methyl]thiophene-3-carbonitrile (PubChem CID 107787716) has the molecular formula C12H7BrCl2N2S and a molecular weight of 362.08 g/mol. Its IUPAC name is 5-[(4-bromo-2,3-dichloroanilino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(4-bromo-2,3-dichloroanilino)methyl]thiophene-3-carbonitrile
PubChem CID107787716
Molecular FormulaC12H7BrCl2N2S
Molecular Weight362.08 g/mol
Exact Mass359.89
IUPAC Name5-[(4-bromo-2,3-dichloroanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2ccc(Br)c(Cl)c2Cl)c1
InChIInChI=1S/C12H7BrCl2N2S/c13-9-1-2-10(12(15)11(9)14)17-5-8-3-7(4-16)6-18-8/h1-3,6,17H,5H2
InChIKeyNPLDTIYMDIUCPV-UHFFFAOYSA-N
XLogP5.30
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.08
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-[(2,3-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 79614072
5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 114003380
5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 82702976
5-[(2,4,5-trichloroanilino)methyl]thiophene-3-carbonitrile
CID 79606257
3-bromo-4-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide
CID 79614192
5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79613417
5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 79605817
5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile
CID 79613761
5-[(2,4,5-trifluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614216
5-[(2,4,6-trichloroanilino)methyl]thiophene-3-carbonitrile
CID 79614339
4-bromo-2,3-dichloro-N-(1,3-thiazol-5-ylmethyl)aniline
CID 107787698
5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile
CID 79614263

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2,3-dichloroanilino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(4-bromo-2,3-dichloroanilino)methyl]thiophene-3-carbonitrile (CID 107787716) is 5-[(4-bromo-2,3-dichloroanilino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(4-bromo-2,3-dichloroanilino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(4-bromo-2,3-dichloroanilino)methyl]thiophene-3-carbonitrile is N#Cc1csc(CNc2ccc(Br)c(Cl)c2Cl)c1.
What is the InChIKey of 5-[(4-bromo-2,3-dichloroanilino)methyl]thiophene-3-carbonitrile?
The InChIKey is NPLDTIYMDIUCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrCl2N2S/c13-9-1-2-10(12(15)11(9)14)17-5-8-3-7(4-16)6-18-8/h1-3,6,17H,5H2.
What are the key properties of 5-[(4-bromo-2,3-dichloroanilino)methyl]thiophene-3-carbonitrile?
5-[(4-bromo-2,3-dichloroanilino)methyl]thiophene-3-carbonitrile has a molecular weight of 362.08 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2,3-dichloroanilino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 107787716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).