2-[2-(diethylamino)ethylsulfanyl]-5-iodoaniline

C12H19IN2S — CID 66079996

IUPAC2-[2-(diethylamino)ethylsulfanyl]-5-iodoaniline
SMILESCCN(CC)CCSc1ccc(I)cc1N
InChIInChI=1S/C12H19IN2S/c1-3-15(4-2)7-8-16-12-6-5-10(13)9-11(12)14/h5-6,9H,3-4,7-8,14H2,1-2H3
InChIKeyGGMBMMPFYJTKQH-UHFFFAOYSA-N
MW350.27 g/mol
LogP3.31
Rot. Bonds6

About 2-[2-(diethylamino)ethylsulfanyl]-5-iodoaniline

2-[2-(diethylamino)ethylsulfanyl]-5-iodoaniline (PubChem CID 66079996) has the molecular formula C12H19IN2S and a molecular weight of 350.27 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]-5-iodoaniline.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfanyl]-5-iodoaniline
PubChem CID66079996
Molecular FormulaC12H19IN2S
Molecular Weight350.27 g/mol
Exact Mass350.03
IUPAC Name2-[2-(diethylamino)ethylsulfanyl]-5-iodoaniline
SMILESCCN(CC)CCSc1ccc(I)cc1N
InChIInChI=1S/C12H19IN2S/c1-3-15(4-2)7-8-16-12-6-5-10(13)9-11(12)14/h5-6,9H,3-4,7-8,14H2,1-2H3
InChIKeyGGMBMMPFYJTKQH-UHFFFAOYSA-N
XLogP3.31
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-iodophenyl)sulfanyl-N,N-diethylacetamide
CID 114233313
methyl (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]prop-2-enoate
CID 67385624
3-bromo-8-[2-(diethylamino)ethylsulfanyl]quinolin-5-amine
CID 106950007
4-[2-(diethylamino)ethylsulfanyl]-5-fluoro-2-methoxyaniline
CID 107260210
1-[2-[2-(diethylamino)ethylsulfanyl]phenyl]propan-1-amine
CID 112678701
2-[2-(diethylamino)ethylsulfanyl]-6-methylpyridin-3-amine
CID 81138010
5-iodo-2-[(3-methylphenyl)methylsulfanyl]aniline
CID 66081378
[3-chloro-4-[2-(diethylamino)ethylsulfanyl]phenyl]methanol
CID 81159576
3-[2-(diethylamino)ethylsulfanyl]-1-methylpyrazol-4-amine
CID 103079611
N,N-diethyl-2-(5-iodopyrimidin-2-yl)sulfanylethanamine
CID 104843975
(1R)-1-[2-[2-(diethylamino)ethylsulfanyl]phenyl]propan-1-ol
CID 113359142
4-[2-(diethylamino)ethylsulfanyl]-3,5-difluoroaniline
CID 61360208

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-5-iodoaniline?
The IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-5-iodoaniline (CID 66079996) is 2-[2-(diethylamino)ethylsulfanyl]-5-iodoaniline.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanyl]-5-iodoaniline?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfanyl]-5-iodoaniline is CCN(CC)CCSc1ccc(I)cc1N.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfanyl]-5-iodoaniline?
The InChIKey is GGMBMMPFYJTKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN2S/c1-3-15(4-2)7-8-16-12-6-5-10(13)9-11(12)14/h5-6,9H,3-4,7-8,14H2,1-2H3.
What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]-5-iodoaniline?
2-[2-(diethylamino)ethylsulfanyl]-5-iodoaniline has a molecular weight of 350.27 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfanyl]-5-iodoaniline is sourced from PubChem (CID 66079996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).