5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile

C13H11IN2S — CID 79613761

IUPAC5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile
SMILESCc1cc(I)ccc1NCc1cc(C#N)cs1
InChIInChI=1S/C13H11IN2S/c1-9-4-11(14)2-3-13(9)16-7-12-5-10(6-15)8-17-12/h2-5,8,16H,7H2,1H3
InChIKeyQARSYIAMIKBVOR-UHFFFAOYSA-N
MW354.22 g/mol
LogP4.14
Rot. Bonds3

About 5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile

5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile (PubChem CID 79613761) has the molecular formula C13H11IN2S and a molecular weight of 354.22 g/mol. Its IUPAC name is 5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile
PubChem CID79613761
Molecular FormulaC13H11IN2S
Molecular Weight354.22 g/mol
Exact Mass353.97
IUPAC Name5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile
SMILESCc1cc(I)ccc1NCc1cc(C#N)cs1
InChIInChI=1S/C13H11IN2S/c1-9-4-11(14)2-3-13(9)16-7-12-5-10(6-15)8-17-12/h2-5,8,16H,7H2,1H3
InChIKeyQARSYIAMIKBVOR-UHFFFAOYSA-N
XLogP4.14
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile
CID 107803270
4-[(4-cyanothiophen-2-yl)methylamino]-N-ethyl-3-methylbenzamide
CID 79612284
5-[(3-methoxy-2,4-dimethylanilino)methyl]thiophene-3-carbonitrile
CID 79613514
5-[(2-methoxy-4-methylanilino)methyl]thiophene-3-carbonitrile
CID 79614375
5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 114003380
4-iodo-2-methyl-N-(thiophen-2-ylmethyl)aniline
CID 43227956
5-[[(2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile
CID 79614650
5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile
CID 79614263
5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 82702976
3-[(4-cyanothiophen-2-yl)methylamino]-4-methylbenzenesulfonamide
CID 79613516
5-[(4-methyl-2-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79613505
5-[(4-bromo-2,3-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 107787716

Frequently Asked Questions

What is the IUPAC name of 5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile (CID 79613761) is 5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile is Cc1cc(I)ccc1NCc1cc(C#N)cs1.
What is the InChIKey of 5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile?
The InChIKey is QARSYIAMIKBVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2S/c1-9-4-11(14)2-3-13(9)16-7-12-5-10(6-15)8-17-12/h2-5,8,16H,7H2,1H3.
What are the key properties of 5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile?
5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile has a molecular weight of 354.22 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79613761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).