2-iodo-N-[1-(4-methylsulfanylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C17H20INS2 — CID 82687262

IUPAC2-iodo-N-[1-(4-methylsulfanylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCSc1ccc(C(C)NC2CCCc3sc(I)cc32)cc1
InChIInChI=1S/C17H20INS2/c1-11(12-6-8-13(20-2)9-7-12)19-15-4-3-5-16-14(15)10-17(18)21-16/h6-11,15,19H,3-5H2,1-2H3
InChIKeyIRLHFMSGZKGRFN-UHFFFAOYSA-N
MW429.39 g/mol
LogP5.80
Rot. Bonds4

About 2-iodo-N-[1-(4-methylsulfanylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-iodo-N-[1-(4-methylsulfanylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82687262) has the molecular formula C17H20INS2 and a molecular weight of 429.39 g/mol. Its IUPAC name is 2-iodo-N-[1-(4-methylsulfanylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-iodo-N-[1-(4-methylsulfanylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82687262
Molecular FormulaC17H20INS2
Molecular Weight429.39 g/mol
Exact Mass429.01
IUPAC Name2-iodo-N-[1-(4-methylsulfanylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCSc1ccc(C(C)NC2CCCc3sc(I)cc32)cc1
InChIInChI=1S/C17H20INS2/c1-11(12-6-8-13(20-2)9-7-12)19-15-4-3-5-16-14(15)10-17(18)21-16/h6-11,15,19H,3-5H2,1-2H3
InChIKeyIRLHFMSGZKGRFN-UHFFFAOYSA-N
XLogP5.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.39
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[1-(4-methylsulfanylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-iodo-N-[1-(4-methylsulfanylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82687262) is 2-iodo-N-[1-(4-methylsulfanylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-iodo-N-[1-(4-methylsulfanylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-iodo-N-[1-(4-methylsulfanylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CSc1ccc(C(C)NC2CCCc3sc(I)cc32)cc1.
What is the InChIKey of 2-iodo-N-[1-(4-methylsulfanylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is IRLHFMSGZKGRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20INS2/c1-11(12-6-8-13(20-2)9-7-12)19-15-4-3-5-16-14(15)10-17(18)21-16/h6-11,15,19H,3-5H2,1-2H3.
What are the key properties of 2-iodo-N-[1-(4-methylsulfanylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-iodo-N-[1-(4-methylsulfanylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 429.39 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[1-(4-methylsulfanylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82687262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).