N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine

C16H24INO2S — CID 115864313

IUPACN-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(I)cc1)C1CCCCS1(=O)=O
InChIInChI=1S/C16H24INO2S/c1-2-10-18-15(12-13-6-8-14(17)9-7-13)16-5-3-4-11-21(16,19)20/h6-9,15-16,18H,2-5,10-12H2,1H3
InChIKeyATHWJCDHFSFTCF-UHFFFAOYSA-N
MW421.34 g/mol
LogP3.17
Rot. Bonds6

About N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine

N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine (PubChem CID 115864313) has the molecular formula C16H24INO2S and a molecular weight of 421.34 g/mol. Its IUPAC name is N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine
PubChem CID115864313
Molecular FormulaC16H24INO2S
Molecular Weight421.34 g/mol
Exact Mass421.06
IUPAC NameN-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(I)cc1)C1CCCCS1(=O)=O
InChIInChI=1S/C16H24INO2S/c1-2-10-18-15(12-13-6-8-14(17)9-7-13)16-5-3-4-11-21(16,19)20/h6-9,15-16,18H,2-5,10-12H2,1H3
InChIKeyATHWJCDHFSFTCF-UHFFFAOYSA-N
XLogP3.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-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

N-[1-(1,1-dioxothian-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine
CID 104520163
2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
CID 104519891
1-(1,1-dioxothian-2-yl)-N-propyl-3-thiophen-3-ylpropan-1-amine
CID 115857152
N-[1-(4-ethylcyclohexyl)-2-(4-iodophenyl)ethyl]propan-1-amine
CID 65479388
N-[2-(4-iodophenyl)-1-(oxan-4-yl)ethyl]propan-1-amine
CID 65479183
1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine
CID 115859512
[2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)ethyl]hydrazine
CID 105283336
2-(3-bromophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine
CID 104519934
[1-(1,1-dioxothian-2-yl)-2-phenylethyl]hydrazine
CID 105283171
N-[2-(4-iodophenyl)-1-(5-methyloxolan-2-yl)ethyl]propan-1-amine
CID 115864188
1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820861
1-(1,1-dioxothian-2-yl)-N-propylhex-4-yn-1-amine
CID 105037491

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine (CID 115864313) is N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(I)cc1)C1CCCCS1(=O)=O.
What is the InChIKey of N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine?
The InChIKey is ATHWJCDHFSFTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24INO2S/c1-2-10-18-15(12-13-6-8-14(17)9-7-13)16-5-3-4-11-21(16,19)20/h6-9,15-16,18H,2-5,10-12H2,1H3.
What are the key properties of N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine?
N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine has a molecular weight of 421.34 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 115864313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).