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

C16H18INS2 — CID 82689738

IUPAC2-iodo-N-(2-phenylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESIc1cc2c(s1)CCCC2NCCSc1ccccc1
InChIInChI=1S/C16H18INS2/c17-16-11-13-14(7-4-8-15(13)20-16)18-9-10-19-12-5-2-1-3-6-12/h1-3,5-6,11,14,18H,4,7-10H2
InChIKeyGYLVWHFHDLDAKV-UHFFFAOYSA-N
MW415.37 g/mol
LogP5.11
Rot. Bonds5

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

2-iodo-N-(2-phenylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82689738) has the molecular formula C16H18INS2 and a molecular weight of 415.37 g/mol. Its IUPAC name is 2-iodo-N-(2-phenylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-iodo-N-(2-phenylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82689738
Molecular FormulaC16H18INS2
Molecular Weight415.37 g/mol
Exact Mass414.99
IUPAC Name2-iodo-N-(2-phenylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESIc1cc2c(s1)CCCC2NCCSc1ccccc1
InChIInChI=1S/C16H18INS2/c17-16-11-13-14(7-4-8-15(13)20-16)18-9-10-19-12-5-2-1-3-6-12/h1-3,5-6,11,14,18H,4,7-10H2
InChIKeyGYLVWHFHDLDAKV-UHFFFAOYSA-N
XLogP5.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.37
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-Benzo[b]thiophen-2-yl-cyclohexyl)-butyl-amine
CID 618552
4-phenyl-4H,5H,6H,7H-thieno(3,2-c)pyridine
CID 6485298
2-phenyl-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-amine
CID 20115426
Benzyl(1-(thiophen-2-yl)propan-2-yl)amine
CID 4868418
Phenethyl-thiophen-2-ylmethyl-amine hydrochloride
CID 24746854
Cyclohexanamine, N-ethyl-1-[2-thionaphthenyl]-
CID 612323
7-phenyl-4H,5H,6H,7H-thieno[2,3-c]pyridine
CID 14548167
4-(4-fluorophenyl)-4H,5H,6H,7H-thieno(3,2-c)pyridine
CID 42773975
N'-[1-(1-benzothiophen-2-yl)cyclohexyl]propane-1,3-diamine
CID 398353
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-propyl-amine
CID 10038968
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-(3-methyl-but-2-enyl)-amine
CID 10266775
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-pentyl-amine
CID 10357514

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(2-phenylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-iodo-N-(2-phenylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82689738) is 2-iodo-N-(2-phenylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-iodo-N-(2-phenylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-iodo-N-(2-phenylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Ic1cc2c(s1)CCCC2NCCSc1ccccc1.
What is the InChIKey of 2-iodo-N-(2-phenylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is GYLVWHFHDLDAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18INS2/c17-16-11-13-14(7-4-8-15(13)20-16)18-9-10-19-12-5-2-1-3-6-12/h1-3,5-6,11,14,18H,4,7-10H2.
What are the key properties of 2-iodo-N-(2-phenylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-iodo-N-(2-phenylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 415.37 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(2-phenylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82689738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).