2-iodo-4-nitro-N-(2-thiomorpholin-4-ylethyl)aniline

C12H16IN3O2S — CID 106326044

IUPAC2-iodo-4-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCN2CCSCC2)c(I)c1
InChIInChI=1S/C12H16IN3O2S/c13-11-9-10(16(17)18)1-2-12(11)14-3-4-15-5-7-19-8-6-15/h1-2,9,14H,3-8H2
InChIKeyBCMADRIWDFQPCK-UHFFFAOYSA-N
MW393.25 g/mol
LogP2.66
Rot. Bonds5

About 2-iodo-4-nitro-N-(2-thiomorpholin-4-ylethyl)aniline

2-iodo-4-nitro-N-(2-thiomorpholin-4-ylethyl)aniline (PubChem CID 106326044) has the molecular formula C12H16IN3O2S and a molecular weight of 393.25 g/mol. Its IUPAC name is 2-iodo-4-nitro-N-(2-thiomorpholin-4-ylethyl)aniline.

Molecular Properties

Compound Name2-iodo-4-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
PubChem CID106326044
Molecular FormulaC12H16IN3O2S
Molecular Weight393.25 g/mol
Exact Mass393.00
IUPAC Name2-iodo-4-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCN2CCSCC2)c(I)c1
InChIInChI=1S/C12H16IN3O2S/c13-11-9-10(16(17)18)1-2-12(11)14-3-4-15-5-7-19-8-6-15/h1-2,9,14H,3-8H2
InChIKeyBCMADRIWDFQPCK-UHFFFAOYSA-N
XLogP2.66
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 52.66
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

4-nitro-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine
CID 106324866
5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325848
4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325840
5-fluoro-4-iodo-2-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
CID 106326043
N-(2-fluoroethyl)-2-iodo-4-nitroaniline
CID 130504221
N'-(2-iodo-4-nitrophenyl)ethane-1,2-diamine
CID 66093261
3-nitro-N-(2-thiomorpholin-4-ylethyl)pyridin-4-amine
CID 113234717
N'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine
CID 66093913
2-iodo-4-nitro-N-octylaniline
CID 115568882
N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline
CID 62177535
6-chloro-4-nitro-N-(2-thiomorpholin-4-ylethyl)pyridin-2-amine
CID 103888685
2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 63735964

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-nitro-N-(2-thiomorpholin-4-ylethyl)aniline?
The IUPAC name of 2-iodo-4-nitro-N-(2-thiomorpholin-4-ylethyl)aniline (CID 106326044) is 2-iodo-4-nitro-N-(2-thiomorpholin-4-ylethyl)aniline.
What is the SMILES notation for 2-iodo-4-nitro-N-(2-thiomorpholin-4-ylethyl)aniline?
The canonical SMILES for 2-iodo-4-nitro-N-(2-thiomorpholin-4-ylethyl)aniline is O=[N+]([O-])c1ccc(NCCN2CCSCC2)c(I)c1.
What is the InChIKey of 2-iodo-4-nitro-N-(2-thiomorpholin-4-ylethyl)aniline?
The InChIKey is BCMADRIWDFQPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN3O2S/c13-11-9-10(16(17)18)1-2-12(11)14-3-4-15-5-7-19-8-6-15/h1-2,9,14H,3-8H2.
What are the key properties of 2-iodo-4-nitro-N-(2-thiomorpholin-4-ylethyl)aniline?
2-iodo-4-nitro-N-(2-thiomorpholin-4-ylethyl)aniline has a molecular weight of 393.25 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-nitro-N-(2-thiomorpholin-4-ylethyl)aniline is sourced from PubChem (CID 106326044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).