1-(2-chlorophenyl)sulfanyl-3-(4-iodophenyl)-N-methylpropan-2-amine

C16H17ClINS — CID 66139977

IUPAC1-(2-chlorophenyl)sulfanyl-3-(4-iodophenyl)-N-methylpropan-2-amine
SMILESCNC(CSc1ccccc1Cl)Cc1ccc(I)cc1
InChIInChI=1S/C16H17ClINS/c1-19-14(10-12-6-8-13(18)9-7-12)11-20-16-5-3-2-4-15(16)17/h2-9,14,19H,10-11H2,1H3
InChIKeyAFLWBVOJKLAXFW-UHFFFAOYSA-N
MW417.74 g/mol
LogP4.87
Rot. Bonds6

About 1-(2-chlorophenyl)sulfanyl-3-(4-iodophenyl)-N-methylpropan-2-amine

1-(2-chlorophenyl)sulfanyl-3-(4-iodophenyl)-N-methylpropan-2-amine (PubChem CID 66139977) has the molecular formula C16H17ClINS and a molecular weight of 417.74 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfanyl-3-(4-iodophenyl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfanyl-3-(4-iodophenyl)-N-methylpropan-2-amine
PubChem CID66139977
Molecular FormulaC16H17ClINS
Molecular Weight417.74 g/mol
Exact Mass416.98
IUPAC Name1-(2-chlorophenyl)sulfanyl-3-(4-iodophenyl)-N-methylpropan-2-amine
SMILESCNC(CSc1ccccc1Cl)Cc1ccc(I)cc1
InChIInChI=1S/C16H17ClINS/c1-19-14(10-12-6-8-13(18)9-7-12)11-20-16-5-3-2-4-15(16)17/h2-9,14,19H,10-11H2,1H3
InChIKeyAFLWBVOJKLAXFW-UHFFFAOYSA-N
XLogP4.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.74
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-N-methylpropan-2-amine
CID 66140357
1-(3-bromo-5-fluorophenyl)-3-(2-chlorophenyl)sulfanyl-N-methylpropan-2-amine
CID 79700055
1-(4-fluorophenyl)sulfanyl-3-(4-iodophenyl)-N-methylpropan-2-amine
CID 66072440
1-(2-bromophenyl)sulfanyl-N-methyl-3-(4-methylphenyl)propan-2-amine
CID 66143104
1-(2-fluorophenyl)sulfanyl-N-methyl-3-(4-methylphenyl)propan-2-amine
CID 66053086
1-(5-chloro-2-fluorophenyl)-3-(2-chlorophenyl)sulfanyl-N-methylpropan-2-amine
CID 103048819
1-(2-chlorophenyl)sulfanyl-3-(3-chloro-4-pyridinyl)-N-methylpropan-2-amine
CID 66139956
1-(4-bromophenyl)-3-(2-bromophenyl)sulfanyl-N-methylpropan-2-amine
CID 66144658
1-(2-chlorophenyl)sulfanyl-5,5,5-trifluoro-N-methylpentan-2-amine
CID 66140167
1-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanyl-N-methylpropan-2-amine
CID 66051929
1-(3-chloro-2-fluorophenyl)-3-(4-iodophenyl)-N-methylpropan-2-amine
CID 82806392
1-(2-chlorophenyl)sulfanyl-N-methyl-3-(1-methylimidazol-2-yl)propan-2-amine
CID 79761997

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfanyl-3-(4-iodophenyl)-N-methylpropan-2-amine?
The IUPAC name of 1-(2-chlorophenyl)sulfanyl-3-(4-iodophenyl)-N-methylpropan-2-amine (CID 66139977) is 1-(2-chlorophenyl)sulfanyl-3-(4-iodophenyl)-N-methylpropan-2-amine.
What is the SMILES notation for 1-(2-chlorophenyl)sulfanyl-3-(4-iodophenyl)-N-methylpropan-2-amine?
The canonical SMILES for 1-(2-chlorophenyl)sulfanyl-3-(4-iodophenyl)-N-methylpropan-2-amine is CNC(CSc1ccccc1Cl)Cc1ccc(I)cc1.
What is the InChIKey of 1-(2-chlorophenyl)sulfanyl-3-(4-iodophenyl)-N-methylpropan-2-amine?
The InChIKey is AFLWBVOJKLAXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClINS/c1-19-14(10-12-6-8-13(18)9-7-12)11-20-16-5-3-2-4-15(16)17/h2-9,14,19H,10-11H2,1H3.
What are the key properties of 1-(2-chlorophenyl)sulfanyl-3-(4-iodophenyl)-N-methylpropan-2-amine?
1-(2-chlorophenyl)sulfanyl-3-(4-iodophenyl)-N-methylpropan-2-amine has a molecular weight of 417.74 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfanyl-3-(4-iodophenyl)-N-methylpropan-2-amine is sourced from PubChem (CID 66139977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).