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

C16H18INS — CID 82687230

IUPACN-(3,5-dimethylphenyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1cc(C)cc(NC2CCCc3sc(I)cc32)c1
InChIInChI=1S/C16H18INS/c1-10-6-11(2)8-12(7-10)18-14-4-3-5-15-13(14)9-16(17)19-15/h6-9,14,18H,3-5H2,1-2H3
InChIKeyZSTKSTGCDSIJJJ-UHFFFAOYSA-N
MW383.30 g/mol
LogP5.46
Rot. Bonds2

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

N-(3,5-dimethylphenyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82687230) has the molecular formula C16H18INS and a molecular weight of 383.30 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82687230
Molecular FormulaC16H18INS
Molecular Weight383.30 g/mol
Exact Mass383.02
IUPAC NameN-(3,5-dimethylphenyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1cc(C)cc(NC2CCCc3sc(I)cc32)c1
InChIInChI=1S/C16H18INS/c1-10-6-11(2)8-12(7-10)18-14-4-3-5-15-13(14)9-16(17)19-15/h6-9,14,18H,3-5H2,1-2H3
InChIKeyZSTKSTGCDSIJJJ-UHFFFAOYSA-N
XLogP5.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.30
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(3,5-dimethylphenyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82687230) is N-(3,5-dimethylphenyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Cc1cc(C)cc(NC2CCCc3sc(I)cc32)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is ZSTKSTGCDSIJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18INS/c1-10-6-11(2)8-12(7-10)18-14-4-3-5-15-13(14)9-16(17)19-15/h6-9,14,18H,3-5H2,1-2H3.
What are the key properties of N-(3,5-dimethylphenyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(3,5-dimethylphenyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 383.30 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82687230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).