5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide

C11H11BrN4OS2 — CID 114893582

IUPAC5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
SMILESCCc1nsc(Sc2ccc(Br)cc2/C(N)=N/O)n1
InChIInChI=1S/C11H11BrN4OS2/c1-2-9-14-11(19-16-9)18-8-4-3-6(12)5-7(8)10(13)15-17/h3-5,17H,2H2,1H3,(H2,13,15)
InChIKeyDERGBXGHZZUSSE-UHFFFAOYSA-N
MW359.27 g/mol
LogP3.11
Rot. Bonds4

About 5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide

5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 114893582) has the molecular formula C11H11BrN4OS2 and a molecular weight of 359.27 g/mol. Its IUPAC name is 5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
PubChem CID114893582
Molecular FormulaC11H11BrN4OS2
Molecular Weight359.27 g/mol
Exact Mass357.96
IUPAC Name5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
SMILESCCc1nsc(Sc2ccc(Br)cc2/C(N)=N/O)n1
InChIInChI=1S/C11H11BrN4OS2/c1-2-9-14-11(19-16-9)18-8-4-3-6(12)5-7(8)10(13)15-17/h3-5,17H,2H2,1H3,(H2,13,15)
InChIKeyDERGBXGHZZUSSE-UHFFFAOYSA-N
XLogP3.11
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N'-hydroxy-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzenecarboximidamide
CID 114893517
5-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 102924955
1-[5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-ethylethanamine
CID 82970086
5-bromo-N'-hydroxy-2-propan-2-ylsulfanylbenzenecarboximidamide
CID 114893539
2-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-fluorobenzenecarboximidamide
CID 107537123
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106791846
5-bromo-2-(2-chlorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 114893506
5-bromo-N'-hydroxy-2-pyrazin-2-ylsulfanylbenzenecarboximidamide
CID 137004433
5-[(3-bromo-4-pyridinyl)sulfanyl]-3-ethyl-1,2,4-thiadiazole
CID 104779107
2-bromo-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzenecarboximidamide
CID 114884443
4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide
CID 114904187
5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892388

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide (CID 114893582) is 5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide is CCc1nsc(Sc2ccc(Br)cc2/C(N)=N/O)n1.
What is the InChIKey of 5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is DERGBXGHZZUSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4OS2/c1-2-9-14-11(19-16-9)18-8-4-3-6(12)5-7(8)10(13)15-17/h3-5,17H,2H2,1H3,(H2,13,15).
What are the key properties of 5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 359.27 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114893582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).