N'-hydroxy-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carboximidamide

C13H15N5OS2 — CID 76917032

IUPACN'-hydroxy-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carboximidamide
SMILESCc1nnc(Sc2nc3c(cc2C(N)=NO)CCCC3)s1
InChIInChI=1S/C13H15N5OS2/c1-7-16-17-13(20-7)21-12-9(11(14)18-19)6-8-4-2-3-5-10(8)15-12/h6,19H,2-5H2,1H3,(H2,14,18)
InChIKeyYOSOOXIYGMMGRL-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.37
Rot. Bonds3

About N'-hydroxy-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carboximidamide

N'-hydroxy-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carboximidamide (PubChem CID 76917032) has the molecular formula C13H15N5OS2 and a molecular weight of 321.43 g/mol. Its IUPAC name is N'-hydroxy-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carboximidamide
PubChem CID76917032
Molecular FormulaC13H15N5OS2
Molecular Weight321.43 g/mol
Exact Mass321.07
IUPAC NameN'-hydroxy-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carboximidamide
SMILESCc1nnc(Sc2nc3c(cc2C(N)=NO)CCCC3)s1
InChIInChI=1S/C13H15N5OS2/c1-7-16-17-13(20-7)21-12-9(11(14)18-19)6-8-4-2-3-5-10(8)15-12/h6,19H,2-5H2,1H3,(H2,14,18)
InChIKeyYOSOOXIYGMMGRL-UHFFFAOYSA-N
XLogP2.37
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.37
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-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
The IUPAC name of N'-hydroxy-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carboximidamide (CID 76917032) is N'-hydroxy-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
The canonical SMILES for N'-hydroxy-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carboximidamide is Cc1nnc(Sc2nc3c(cc2C(N)=NO)CCCC3)s1.
What is the InChIKey of N'-hydroxy-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
The InChIKey is YOSOOXIYGMMGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS2/c1-7-16-17-13(20-7)21-12-9(11(14)18-19)6-8-4-2-3-5-10(8)15-12/h6,19H,2-5H2,1H3,(H2,14,18).
What are the key properties of N'-hydroxy-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carboximidamide?
N'-hydroxy-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carboximidamide has a molecular weight of 321.43 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carboximidamide is sourced from PubChem (CID 76917032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).