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

C9H12N6OS2 — CID 76952233

IUPACN'-hydroxy-1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboximidamide
SMILESCc1nnc(Sc2c(C(N)=NO)c(C)nn2C)s1
InChIInChI=1S/C9H12N6OS2/c1-4-6(7(10)14-16)8(15(3)13-4)18-9-12-11-5(2)17-9/h16H,1-3H3,(H2,10,14)
InChIKeyOULSSOLDDVCYEL-UHFFFAOYSA-N
MW284.37 g/mol
LogP1.13
Rot. Bonds3

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

N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboximidamide (PubChem CID 76952233) has the molecular formula C9H12N6OS2 and a molecular weight of 284.37 g/mol. Its IUPAC name is N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboximidamide
PubChem CID76952233
Molecular FormulaC9H12N6OS2
Molecular Weight284.37 g/mol
Exact Mass284.05
IUPAC NameN'-hydroxy-1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboximidamide
SMILESCc1nnc(Sc2c(C(N)=NO)c(C)nn2C)s1
InChIInChI=1S/C9H12N6OS2/c1-4-6(7(10)14-16)8(15(3)13-4)18-9-12-11-5(2)17-9/h16H,1-3H3,(H2,10,14)
InChIKeyOULSSOLDDVCYEL-UHFFFAOYSA-N
XLogP1.13
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboximidamide?
The IUPAC name of N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboximidamide (CID 76952233) is N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboximidamide?
The canonical SMILES for N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboximidamide is Cc1nnc(Sc2c(C(N)=NO)c(C)nn2C)s1.
What is the InChIKey of N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboximidamide?
The InChIKey is OULSSOLDDVCYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6OS2/c1-4-6(7(10)14-16)8(15(3)13-4)18-9-12-11-5(2)17-9/h16H,1-3H3,(H2,10,14).
What are the key properties of N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboximidamide?
N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboximidamide has a molecular weight of 284.37 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboximidamide is sourced from PubChem (CID 76952233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).