2-iodo-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C14H13I2NS — CID 82686752

IUPAC2-iodo-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESIc1cccc(NC2CCCc3sc(I)cc32)c1
InChIInChI=1S/C14H13I2NS/c15-9-3-1-4-10(7-9)17-12-5-2-6-13-11(12)8-14(16)18-13/h1,3-4,7-8,12,17H,2,5-6H2
InChIKeyBXJAGQNEZLKSQW-UHFFFAOYSA-N
MW481.14 g/mol
LogP5.45
Rot. Bonds2

About 2-iodo-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-iodo-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82686752) has the molecular formula C14H13I2NS and a molecular weight of 481.14 g/mol. Its IUPAC name is 2-iodo-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-iodo-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82686752
Molecular FormulaC14H13I2NS
Molecular Weight481.14 g/mol
Exact Mass480.89
IUPAC Name2-iodo-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESIc1cccc(NC2CCCc3sc(I)cc32)c1
InChIInChI=1S/C14H13I2NS/c15-9-3-1-4-10(7-9)17-12-5-2-6-13-11(12)8-14(16)18-13/h1,3-4,7-8,12,17H,2,5-6H2
InChIKeyBXJAGQNEZLKSQW-UHFFFAOYSA-N
XLogP5.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.14
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-iodo-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

[3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenyl]urea
CID 82012746
2-iodo-N-[3-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686767
2-iodo-N-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690069
N-(3,5-dimethylphenyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687230
4-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzamide
CID 82687025
2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687029
N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrol-1-amine
CID 82689715
N-ethyl-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687105
2-chloro-N-(3-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686856
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile
CID 82687712
5-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-propylpyridin-2-one
CID 82012022
N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2-methoxypyridin-3-amine
CID 82690370

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-iodo-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82686752) is 2-iodo-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-iodo-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-iodo-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Ic1cccc(NC2CCCc3sc(I)cc32)c1.
What is the InChIKey of 2-iodo-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is BXJAGQNEZLKSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13I2NS/c15-9-3-1-4-10(7-9)17-12-5-2-6-13-11(12)8-14(16)18-13/h1,3-4,7-8,12,17H,2,5-6H2.
What are the key properties of 2-iodo-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-iodo-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 481.14 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82686752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).