N'-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-3-carboximidamide

C13H11N5OS2 — CID 60875229

IUPACN'-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-3-carboximidamide
SMILESCc1nnc(Sc2c(/C(N)=N/O)cnc3ccccc23)s1
InChIInChI=1S/C13H11N5OS2/c1-7-16-17-13(20-7)21-11-8-4-2-3-5-10(8)15-6-9(11)12(14)18-19/h2-6,19H,1H3,(H2,14,18)
InChIKeyTYYIFAVRICSSMP-UHFFFAOYSA-N
MW317.40 g/mol
LogP2.64
Rot. Bonds3

About N'-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-3-carboximidamide

N'-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-3-carboximidamide (PubChem CID 60875229) has the molecular formula C13H11N5OS2 and a molecular weight of 317.40 g/mol. Its IUPAC name is N'-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-3-carboximidamide
PubChem CID60875229
Molecular FormulaC13H11N5OS2
Molecular Weight317.40 g/mol
Exact Mass317.04
IUPAC NameN'-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-3-carboximidamide
SMILESCc1nnc(Sc2c(/C(N)=N/O)cnc3ccccc23)s1
InChIInChI=1S/C13H11N5OS2/c1-7-16-17-13(20-7)21-11-8-4-2-3-5-10(8)15-6-9(11)12(14)18-19/h2-6,19H,1H3,(H2,14,18)
InChIKeyTYYIFAVRICSSMP-UHFFFAOYSA-N
XLogP2.64
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N'-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-3-carboximidamide?
The IUPAC name of N'-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-3-carboximidamide (CID 60875229) is N'-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-3-carboximidamide?
The canonical SMILES for N'-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-3-carboximidamide is Cc1nnc(Sc2c(/C(N)=N/O)cnc3ccccc23)s1.
What is the InChIKey of N'-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-3-carboximidamide?
The InChIKey is TYYIFAVRICSSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5OS2/c1-7-16-17-13(20-7)21-11-8-4-2-3-5-10(8)15-6-9(11)12(14)18-19/h2-6,19H,1H3,(H2,14,18).
What are the key properties of N'-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-3-carboximidamide?
N'-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-3-carboximidamide has a molecular weight of 317.40 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-3-carboximidamide is sourced from PubChem (CID 60875229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).