2-[2-[3-(2-nitroimidazol-1-yl)propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxo(99Tc)technetium-99(2+)

C12H21N5O3S2Tc — CID 11048562

IUPAC2-[2-[3-(2-nitroimidazol-1-yl)propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxo(99Tc)technetium-99(2+)
SMILESO=[99Tc+2].O=[N+]([O-])c1nccn1CCCN(CC[S-])CCNCC[S-]
InChIInChI=1S/C12H23N5O2S2.O.Tc/c18-17(19)12-14-3-8-16(12)6-1-5-15(9-11-21)7-2-13-4-10-20;;/h3,8,13,20-21H,1-2,4-7,9-11H2;;/q;;+2/p-2/i;;1+1
InChIKeyPKUYUBAPKZFVKJ-FCHARDOESA-L
MW446.37 g/mol
LogP0.05
Rot. Bonds12

About 2-[2-[3-(2-nitroimidazol-1-yl)propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxo(99Tc)technetium-99(2+)

2-[2-[3-(2-nitroimidazol-1-yl)propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxo(99Tc)technetium-99(2+) (PubChem CID 11048562) has the molecular formula C12H21N5O3S2Tc and a molecular weight of 446.37 g/mol. Its IUPAC name is 2-[2-[3-(2-nitroimidazol-1-yl)propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxo(99Tc)technetium-99(2+).

Molecular Properties

Compound Name2-[2-[3-(2-nitroimidazol-1-yl)propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxo(99Tc)technetium-99(2+)
PubChem CID11048562
Molecular FormulaC12H21N5O3S2Tc
Molecular Weight446.37 g/mol
Exact Mass446.01
IUPAC Name2-[2-[3-(2-nitroimidazol-1-yl)propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxo(99Tc)technetium-99(2+)
SMILESO=[99Tc+2].O=[N+]([O-])c1nccn1CCCN(CC[S-])CCNCC[S-]
InChIInChI=1S/C12H23N5O2S2.O.Tc/c18-17(19)12-14-3-8-16(12)6-1-5-15(9-11-21)7-2-13-4-10-20;;/h3,8,13,20-21H,1-2,4-7,9-11H2;;/q;;+2/p-2/i;;1+1
InChIKeyPKUYUBAPKZFVKJ-FCHARDOESA-L
XLogP0.05
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-nitroimidazol-1-yl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine
CID 122214824
1-ethyl-2-nitroimidazole
CID 19802537
2-methyl-N-[2-(2-nitroimidazol-1-yl)ethyl]propan-2-amine
CID 164724280
N-[2-(2-nitroimidazol-1-yl)ethyl]-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]acetamide
CID 71540223
N-[2-(2-nitroimidazol-1-yl)ethyl]methanesulfonamide
CID 72712919
2-[3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione
CID 641838
N-[3-(2-nitroimidazol-1-yl)propyl]benzamide
CID 175787458
N'-[2-(2-nitroimidazol-1-yl)ethyl]-N-(2-pyrrol-1-ylethyl)oxamide
CID 176912037
2-[4,7-bis(carboxymethyl)-10-[2-[6-(2-nitroimidazol-1-yl)hexylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 134545200
4-[methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]benzaldehyde
CID 172640003
methyl 3-(2-nitroimidazol-1-yl)propanoate
CID 15749951
potassium N-hydroxy-2-(2-nitroimidazol-1-yl)acetamide
CID 23675502

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-nitroimidazol-1-yl)propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxo(99Tc)technetium-99(2+)?
The IUPAC name of 2-[2-[3-(2-nitroimidazol-1-yl)propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxo(99Tc)technetium-99(2+) (CID 11048562) is 2-[2-[3-(2-nitroimidazol-1-yl)propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxo(99Tc)technetium-99(2+).
What is the SMILES notation for 2-[2-[3-(2-nitroimidazol-1-yl)propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxo(99Tc)technetium-99(2+)?
The canonical SMILES for 2-[2-[3-(2-nitroimidazol-1-yl)propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxo(99Tc)technetium-99(2+) is O=[99Tc+2].O=[N+]([O-])c1nccn1CCCN(CC[S-])CCNCC[S-].
What is the InChIKey of 2-[2-[3-(2-nitroimidazol-1-yl)propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxo(99Tc)technetium-99(2+)?
The InChIKey is PKUYUBAPKZFVKJ-FCHARDOESA-L. The full InChI is InChI=1S/C12H23N5O2S2.O.Tc/c18-17(19)12-14-3-8-16(12)6-1-5-15(9-11-21)7-2-13-4-10-20;;/h3,8,13,20-21H,1-2,4-7,9-11H2;;/q;;+2/p-2/i;;1+1.
What are the key properties of 2-[2-[3-(2-nitroimidazol-1-yl)propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxo(99Tc)technetium-99(2+)?
2-[2-[3-(2-nitroimidazol-1-yl)propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxo(99Tc)technetium-99(2+) has a molecular weight of 446.37 g/mol, XLogP of 0.05, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-nitroimidazol-1-yl)propyl-(2-sulfidoethyl)amino]ethylamino]ethanethiolate;oxo(99Tc)technetium-99(2+) is sourced from PubChem (CID 11048562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).