2-[5-(oxan-3-ylamino)-2-pyridinyl]ethynyl thiohypoiodite

C12H13IN2OS — CID 177212688

IUPAC2-[5-(oxan-3-ylamino)-2-pyridinyl]ethynyl thiohypoiodite
SMILESISC#Cc1ccc(NC2CCCOC2)cn1
InChIInChI=1S/C12H13IN2OS/c13-17-7-5-10-3-4-11(8-14-10)15-12-2-1-6-16-9-12/h3-4,8,12,15H,1-2,6,9H2
InChIKeyDXZMBULTXLCYKW-UHFFFAOYSA-N
MW360.22 g/mol
LogP3.06
Rot. Bonds2

About 2-[5-(oxan-3-ylamino)-2-pyridinyl]ethynyl thiohypoiodite

2-[5-(oxan-3-ylamino)-2-pyridinyl]ethynyl thiohypoiodite (PubChem CID 177212688) has the molecular formula C12H13IN2OS and a molecular weight of 360.22 g/mol. Its IUPAC name is 2-[5-(oxan-3-ylamino)-2-pyridinyl]ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-[5-(oxan-3-ylamino)-2-pyridinyl]ethynyl thiohypoiodite
PubChem CID177212688
Molecular FormulaC12H13IN2OS
Molecular Weight360.22 g/mol
Exact Mass359.98
IUPAC Name2-[5-(oxan-3-ylamino)-2-pyridinyl]ethynyl thiohypoiodite
SMILESISC#Cc1ccc(NC2CCCOC2)cn1
InChIInChI=1S/C12H13IN2OS/c13-17-7-5-10-3-4-11(8-14-10)15-12-2-1-6-16-9-12/h3-4,8,12,15H,1-2,6,9H2
InChIKeyDXZMBULTXLCYKW-UHFFFAOYSA-N
XLogP3.06
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-(oxan-3-ylamino)-2-pyridinyl]ethynyl thiohypoiodite 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-(oxan-3-yl)-6-(2-trimethylsilylethynyl)pyridin-3-amine
CID 177212490
5-N-(oxolan-3-yl)pyridine-2,5-diamine
CID 80717069
5-[1-(oxan-3-yl)ethylamino]pyridine-2-carbonitrile
CID 86785465
6-bromo-N-(oxepan-4-yl)pyridin-3-amine
CID 104718841
3-N-methyl-5-N-(oxan-3-yl)pyridine-3,5-diamine
CID 104534608
5-fluoro-N-[(3R)-oxan-3-yl]pyrimidin-2-amine
CID 127015469
4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 63361800
2-(oxan-3-ylamino)pyrimidine-4-carbonitrile
CID 107544503
4-N-(oxan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 63360015
3-iodo-N-[(3S)-oxan-3-yl]pyridin-2-amine
CID 130639694
N-(oxolan-3-yl)pyridin-3-amine
CID 63331715
N-[(3S)-oxan-3-yl]pyrazin-2-amine
CID 130628778

Frequently Asked Questions

What is the IUPAC name of 2-[5-(oxan-3-ylamino)-2-pyridinyl]ethynyl thiohypoiodite?
The IUPAC name of 2-[5-(oxan-3-ylamino)-2-pyridinyl]ethynyl thiohypoiodite (CID 177212688) is 2-[5-(oxan-3-ylamino)-2-pyridinyl]ethynyl thiohypoiodite.
What is the SMILES notation for 2-[5-(oxan-3-ylamino)-2-pyridinyl]ethynyl thiohypoiodite?
The canonical SMILES for 2-[5-(oxan-3-ylamino)-2-pyridinyl]ethynyl thiohypoiodite is ISC#Cc1ccc(NC2CCCOC2)cn1.
What is the InChIKey of 2-[5-(oxan-3-ylamino)-2-pyridinyl]ethynyl thiohypoiodite?
The InChIKey is DXZMBULTXLCYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2OS/c13-17-7-5-10-3-4-11(8-14-10)15-12-2-1-6-16-9-12/h3-4,8,12,15H,1-2,6,9H2.
What are the key properties of 2-[5-(oxan-3-ylamino)-2-pyridinyl]ethynyl thiohypoiodite?
2-[5-(oxan-3-ylamino)-2-pyridinyl]ethynyl thiohypoiodite has a molecular weight of 360.22 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(oxan-3-ylamino)-2-pyridinyl]ethynyl thiohypoiodite is sourced from PubChem (CID 177212688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).