2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxybenzenecarboximidamide

C12H13ClN4OS — CID 76945017

IUPAC2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxybenzenecarboximidamide
SMILESCc1cc(Sc2cccc(Cl)c2C(N)=NO)n(C)n1
InChIInChI=1S/C12H13ClN4OS/c1-7-6-10(17(2)15-7)19-9-5-3-4-8(13)11(9)12(14)16-18/h3-6,18H,1-2H3,(H2,14,16)
InChIKeyMMCIEOLGQCBRJE-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.63
Rot. Bonds3

About 2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxybenzenecarboximidamide

2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxybenzenecarboximidamide (PubChem CID 76945017) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxybenzenecarboximidamide
PubChem CID76945017
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC Name2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxybenzenecarboximidamide
SMILESCc1cc(Sc2cccc(Cl)c2C(N)=NO)n(C)n1
InChIInChI=1S/C12H13ClN4OS/c1-7-6-10(17(2)15-7)19-9-5-3-4-8(13)11(9)12(14)16-18/h3-6,18H,1-2H3,(H2,14,16)
InChIKeyMMCIEOLGQCBRJE-UHFFFAOYSA-N
XLogP2.63
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxybenzenecarboximidamide (CID 76945017) is 2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxybenzenecarboximidamide is Cc1cc(Sc2cccc(Cl)c2C(N)=NO)n(C)n1.
What is the InChIKey of 2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxybenzenecarboximidamide?
The InChIKey is MMCIEOLGQCBRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c1-7-6-10(17(2)15-7)19-9-5-3-4-8(13)11(9)12(14)16-18/h3-6,18H,1-2H3,(H2,14,16).
What are the key properties of 2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxybenzenecarboximidamide?
2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxybenzenecarboximidamide has a molecular weight of 296.78 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 76945017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).