5-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N'-hydroxybenzenecarboximidamide

C14H14BrN3OS — CID 102924955

IUPAC5-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1cc(C)nc(Sc2ccc(Br)cc2/C(N)=N/O)c1
InChIInChI=1S/C14H14BrN3OS/c1-8-5-9(2)17-13(6-8)20-12-4-3-10(15)7-11(12)14(16)18-19/h3-7,19H,1-2H3,(H2,16,18)
InChIKeyQRCZCEJTLGJIQR-UHFFFAOYSA-N
MW352.26 g/mol
LogP3.71
Rot. Bonds3

About 5-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N'-hydroxybenzenecarboximidamide

5-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 102924955) has the molecular formula C14H14BrN3OS and a molecular weight of 352.26 g/mol. Its IUPAC name is 5-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N'-hydroxybenzenecarboximidamide
PubChem CID102924955
Molecular FormulaC14H14BrN3OS
Molecular Weight352.26 g/mol
Exact Mass351.00
IUPAC Name5-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1cc(C)nc(Sc2ccc(Br)cc2/C(N)=N/O)c1
InChIInChI=1S/C14H14BrN3OS/c1-8-5-9(2)17-13(6-8)20-12-4-3-10(15)7-11(12)14(16)18-19/h3-7,19H,1-2H3,(H2,16,18)
InChIKeyQRCZCEJTLGJIQR-UHFFFAOYSA-N
XLogP3.71
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 5-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N'-hydroxybenzenecarboximidamide (CID 102924955) is 5-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 5-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 5-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N'-hydroxybenzenecarboximidamide is Cc1cc(C)nc(Sc2ccc(Br)cc2/C(N)=N/O)c1.
What is the InChIKey of 5-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is QRCZCEJTLGJIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3OS/c1-8-5-9(2)17-13(6-8)20-12-4-3-10(15)7-11(12)14(16)18-19/h3-7,19H,1-2H3,(H2,16,18).
What are the key properties of 5-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
5-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 352.26 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 102924955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).