N-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine

C11H13IN2O4S — CID 66095751

IUPACN-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine
SMILESO=[N+]([O-])c1ccc(NC2CCCS(=O)(=O)C2)c(I)c1
InChIInChI=1S/C11H13IN2O4S/c12-10-6-9(14(15)16)3-4-11(10)13-8-2-1-5-19(17,18)7-8/h3-4,6,8,13H,1-2,5,7H2
InChIKeyADBUJHDLZWXORQ-UHFFFAOYSA-N
MW396.21 g/mol
LogP2.19
Rot. Bonds3

About N-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine

N-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine (PubChem CID 66095751) has the molecular formula C11H13IN2O4S and a molecular weight of 396.21 g/mol. Its IUPAC name is N-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine
PubChem CID66095751
Molecular FormulaC11H13IN2O4S
Molecular Weight396.21 g/mol
Exact Mass395.96
IUPAC NameN-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine
SMILESO=[N+]([O-])c1ccc(NC2CCCS(=O)(=O)C2)c(I)c1
InChIInChI=1S/C11H13IN2O4S/c12-10-6-9(14(15)16)3-4-11(10)13-8-2-1-5-19(17,18)7-8/h3-4,6,8,13H,1-2,5,7H2
InChIKeyADBUJHDLZWXORQ-UHFFFAOYSA-N
XLogP2.19
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine
CID 95264025
4-N-(2-iodo-4-nitrophenyl)cyclohexane-1,4-diamine
CID 66093467
3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile
CID 104713688
3-chloro-N-(1,1-dioxothian-3-yl)-5-nitropyridin-2-amine
CID 75374172
N-(3-hydrazinyl-5-nitrophenyl)-1,1-dioxothian-3-amine
CID 80912856
N-(4-chloro-2-iodophenyl)-1,1-dioxothiolan-3-amine
CID 107632504
N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 63909898
N-[2-(4-nitrophenyl)ethyl]-1,1-dioxothian-3-amine
CID 63923818
N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 79767753
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
2-bromo-N-cyclopentyl-4-nitroaniline
CID 2767819
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454

Frequently Asked Questions

What is the IUPAC name of N-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine (CID 66095751) is N-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine is O=[N+]([O-])c1ccc(NC2CCCS(=O)(=O)C2)c(I)c1.
What is the InChIKey of N-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine?
The InChIKey is ADBUJHDLZWXORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2O4S/c12-10-6-9(14(15)16)3-4-11(10)13-8-2-1-5-19(17,18)7-8/h3-4,6,8,13H,1-2,5,7H2.
What are the key properties of N-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine?
N-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine has a molecular weight of 396.21 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 66095751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).