3-N-[4-(3-amino-5-bromo-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine;ethoxyethane

C15H25BrN6O2S — CID 86740210

IUPAC3-N-[4-(3-amino-5-bromo-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine;ethoxyethane
SMILESCCOCC.NC1=NS(=O)N=C1NCCCCc1ncc(Br)cc1N
InChIInChI=1S/C11H15BrN6OS.C4H10O/c12-7-5-8(13)9(16-6-7)3-1-2-4-15-11-10(14)17-20(19)18-11;1-3-5-4-2/h5-6H,1-4,13H2,(H2,14,17)(H,15,18);3-4H2,1-2H3
InChIKeyHCWLWKOMMYFTLM-UHFFFAOYSA-N
MW433.38 g/mol
LogP1.73
Rot. Bonds7

About 3-N-[4-(3-amino-5-bromo-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine;ethoxyethane

3-N-[4-(3-amino-5-bromo-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine;ethoxyethane (PubChem CID 86740210) has the molecular formula C15H25BrN6O2S and a molecular weight of 433.38 g/mol. Its IUPAC name is 3-N-[4-(3-amino-5-bromo-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine;ethoxyethane.

Molecular Properties

Compound Name3-N-[4-(3-amino-5-bromo-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine;ethoxyethane
PubChem CID86740210
Molecular FormulaC15H25BrN6O2S
Molecular Weight433.38 g/mol
Exact Mass432.09
IUPAC Name3-N-[4-(3-amino-5-bromo-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine;ethoxyethane
SMILESCCOCC.NC1=NS(=O)N=C1NCCCCc1ncc(Br)cc1N
InChIInChI=1S/C11H15BrN6OS.C4H10O/c12-7-5-8(13)9(16-6-7)3-1-2-4-15-11-10(14)17-20(19)18-11;1-3-5-4-2/h5-6H,1-4,13H2,(H2,14,17)(H,15,18);3-4H2,1-2H3
InChIKeyHCWLWKOMMYFTLM-UHFFFAOYSA-N
XLogP1.73
TPSA127.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-N-[4-(3-amino-5-bromo-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine;ethoxyethane with MolForge

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Related Compounds

3-N-benzyl-4-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine
CID 15962358
1-(3-amino-5-bromo-2-pyridinyl)propan-2-one
CID 118668755
2-amino-5-bromo-N-(2-ethoxyethyl)pyridine-3-sulfonamide
CID 62164202
tert-butyl 4-[(3-amino-5-bromo-2-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66905116
5-bromo-N-(3-ethoxypropyl)-3-fluoropyridin-2-amine
CID 104923688
5-bromo-2-N-(2-methylbutan-2-yl)pyridine-2,3-diamine
CID 61229242
2-[(3-amino-5-bromo-2-pyridinyl)amino]-N-ethylethanesulfonamide
CID 106334310
3-bromo-8-N-pentylquinoline-5,8-diamine
CID 106948914
3-bromo-N-(3-ethoxypropyl)quinolin-8-amine
CID 116784215
5-[(3-amino-5-bromo-2-pyridinyl)amino]-2-methylpentan-1-ol
CID 106154564
5-bromo-N-(3-ethoxypropyl)pyrimidin-4-amine
CID 66343219
5-bromo-2-N-(2,2-dimethylbutyl)pyridine-2,3-diamine
CID 103460153

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(3-amino-5-bromo-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine;ethoxyethane?
The IUPAC name of 3-N-[4-(3-amino-5-bromo-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine;ethoxyethane (CID 86740210) is 3-N-[4-(3-amino-5-bromo-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine;ethoxyethane.
What is the SMILES notation for 3-N-[4-(3-amino-5-bromo-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine;ethoxyethane?
The canonical SMILES for 3-N-[4-(3-amino-5-bromo-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine;ethoxyethane is CCOCC.NC1=NS(=O)N=C1NCCCCc1ncc(Br)cc1N.
What is the InChIKey of 3-N-[4-(3-amino-5-bromo-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine;ethoxyethane?
The InChIKey is HCWLWKOMMYFTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN6OS.C4H10O/c12-7-5-8(13)9(16-6-7)3-1-2-4-15-11-10(14)17-20(19)18-11;1-3-5-4-2/h5-6H,1-4,13H2,(H2,14,17)(H,15,18);3-4H2,1-2H3.
What are the key properties of 3-N-[4-(3-amino-5-bromo-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine;ethoxyethane?
3-N-[4-(3-amino-5-bromo-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine;ethoxyethane has a molecular weight of 433.38 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(3-amino-5-bromo-2-pyridinyl)butyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine;ethoxyethane is sourced from PubChem (CID 86740210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).