3-chloro-N'-hydroxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzenecarboximidamide

C9H7ClN4OS2 — CID 76984490

IUPAC3-chloro-N'-hydroxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzenecarboximidamide
SMILESNC(=NO)c1ccc(Sc2nncs2)c(Cl)c1
InChIInChI=1S/C9H7ClN4OS2/c10-6-3-5(8(11)14-15)1-2-7(6)17-9-13-12-4-16-9/h1-4,15H,(H2,11,14)
InChIKeyYVASQDGXRWSYNJ-UHFFFAOYSA-N
MW286.77 g/mol
LogP2.44
Rot. Bonds3

About 3-chloro-N'-hydroxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzenecarboximidamide

3-chloro-N'-hydroxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzenecarboximidamide (PubChem CID 76984490) has the molecular formula C9H7ClN4OS2 and a molecular weight of 286.77 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzenecarboximidamide
PubChem CID76984490
Molecular FormulaC9H7ClN4OS2
Molecular Weight286.77 g/mol
Exact Mass285.97
IUPAC Name3-chloro-N'-hydroxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzenecarboximidamide
SMILESNC(=NO)c1ccc(Sc2nncs2)c(Cl)c1
InChIInChI=1S/C9H7ClN4OS2/c10-6-3-5(8(11)14-15)1-2-7(6)17-9-13-12-4-16-9/h1-4,15H,(H2,11,14)
InChIKeyYVASQDGXRWSYNJ-UHFFFAOYSA-N
XLogP2.44
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.77
LogP ≤ 52.44
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

3-chloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzenecarboximidamide
CID 63087084
N'-hydroxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzenecarboximidamide
CID 43200075
4-(3-bromophenyl)sulfanyl-3-chloro-N'-hydroxybenzenecarboximidamide
CID 76999831
3-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
CID 76984290
3-chloro-N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 113431722
[5-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methanol
CID 114865454
3-chloro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 77112739
N'-hydroxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)pyridine-3-carboximidamide
CID 43187786
3,5-dichloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
CID 106891300
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]acetamide
CID 119773144
4-amino-N,N-dimethyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)benzamide
CID 63358698
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]acetamide;hydrochloride
CID 119773143

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzenecarboximidamide (CID 76984490) is 3-chloro-N'-hydroxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzenecarboximidamide is NC(=NO)c1ccc(Sc2nncs2)c(Cl)c1.
What is the InChIKey of 3-chloro-N'-hydroxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzenecarboximidamide?
The InChIKey is YVASQDGXRWSYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4OS2/c10-6-3-5(8(11)14-15)1-2-7(6)17-9-13-12-4-16-9/h1-4,15H,(H2,11,14).
What are the key properties of 3-chloro-N'-hydroxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzenecarboximidamide?
3-chloro-N'-hydroxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzenecarboximidamide has a molecular weight of 286.77 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 76984490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).