2-(4-iodophenyl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine

C11H12IN3S — CID 105151861

IUPAC2-(4-iodophenyl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine
SMILESCNC(Cc1ccc(I)cc1)c1cnsn1
InChIInChI=1S/C11H12IN3S/c1-13-10(11-7-14-16-15-11)6-8-2-4-9(12)5-3-8/h2-5,7,10,13H,6H2,1H3
InChIKeyKRFXJCKTRZUOIS-UHFFFAOYSA-N
MW345.21 g/mol
LogP2.65
Rot. Bonds4

About 2-(4-iodophenyl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine

2-(4-iodophenyl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine (PubChem CID 105151861) has the molecular formula C11H12IN3S and a molecular weight of 345.21 g/mol. Its IUPAC name is 2-(4-iodophenyl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine.

Molecular Properties

Compound Name2-(4-iodophenyl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine
PubChem CID105151861
Molecular FormulaC11H12IN3S
Molecular Weight345.21 g/mol
Exact Mass344.98
IUPAC Name2-(4-iodophenyl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine
SMILESCNC(Cc1ccc(I)cc1)c1cnsn1
InChIInChI=1S/C11H12IN3S/c1-13-10(11-7-14-16-15-11)6-8-2-4-9(12)5-3-8/h2-5,7,10,13H,6H2,1H3
InChIKeyKRFXJCKTRZUOIS-UHFFFAOYSA-N
XLogP2.65
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-fluorophenyl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine
CID 103043497
[2-(4-methylphenyl)-1-(1,2,5-thiadiazol-3-yl)ethyl]hydrazine
CID 105284217
2-(4-iodophenyl)-N-methyl-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 105151834
[2-(4-propan-2-ylphenyl)-1-(1,2,5-thiadiazol-3-yl)ethyl]hydrazine
CID 105297243
2-(2-bromophenyl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine
CID 105087401
N,3-dimethyl-1-(1,2,5-thiadiazol-3-yl)butan-1-amine
CID 105082987
2-(4-iodophenyl)-N-methyl-1-(6-methyl-2-pyridinyl)ethanamine
CID 65478941
2-(3-bromothiophen-2-yl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine
CID 105139432
N-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1-(1,2,5-thiadiazol-3-yl)ethanamine
CID 105171443
N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-1-(1,2,5-thiadiazol-3-yl)ethanamine
CID 105158966
2-(4-iodophenyl)-N-methyl-1-phenylethanamine
CID 65479327
2-(2-chloro-5-fluorophenyl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine
CID 102622751

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine?
The IUPAC name of 2-(4-iodophenyl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine (CID 105151861) is 2-(4-iodophenyl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine.
What is the SMILES notation for 2-(4-iodophenyl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine?
The canonical SMILES for 2-(4-iodophenyl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine is CNC(Cc1ccc(I)cc1)c1cnsn1.
What is the InChIKey of 2-(4-iodophenyl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine?
The InChIKey is KRFXJCKTRZUOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN3S/c1-13-10(11-7-14-16-15-11)6-8-2-4-9(12)5-3-8/h2-5,7,10,13H,6H2,1H3.
What are the key properties of 2-(4-iodophenyl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine?
2-(4-iodophenyl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine has a molecular weight of 345.21 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine is sourced from PubChem (CID 105151861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).