2-butan-2-ylsulfanyl-5-chloro-N'-hydroxybenzenecarboximidamide

C11H15ClN2OS — CID 76944700

IUPAC2-butan-2-ylsulfanyl-5-chloro-N'-hydroxybenzenecarboximidamide
SMILESCCC(C)Sc1ccc(Cl)cc1C(N)=NO
InChIInChI=1S/C11H15ClN2OS/c1-3-7(2)16-10-5-4-8(12)6-9(10)11(13)14-15/h4-7,15H,3H2,1-2H3,(H2,13,14)
InChIKeyMHAWNASWXRZVJT-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.33
Rot. Bonds4

About 2-butan-2-ylsulfanyl-5-chloro-N'-hydroxybenzenecarboximidamide

2-butan-2-ylsulfanyl-5-chloro-N'-hydroxybenzenecarboximidamide (PubChem CID 76944700) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-5-chloro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-5-chloro-N'-hydroxybenzenecarboximidamide
PubChem CID76944700
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name2-butan-2-ylsulfanyl-5-chloro-N'-hydroxybenzenecarboximidamide
SMILESCCC(C)Sc1ccc(Cl)cc1C(N)=NO
InChIInChI=1S/C11H15ClN2OS/c1-3-7(2)16-10-5-4-8(12)6-9(10)11(13)14-15/h4-7,15H,3H2,1-2H3,(H2,13,14)
InChIKeyMHAWNASWXRZVJT-UHFFFAOYSA-N
XLogP3.33
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-butan-2-ylsulfanyl-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004102
5-chloro-2-(3-chlorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 55101609
5-chloro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide
CID 79490935
5-chloro-2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybenzenecarboximidamide
CID 103288502
5-chloro-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 82490852
2-[butan-2-yl(butyl)amino]-5-chloro-N'-hydroxybenzenecarboximidamide
CID 76997736
5-chloro-N'-hydroxy-2-pentan-2-yloxybenzenecarboximidamide
CID 102982026
5-chloro-N'-hydroxy-2-(oxetan-3-ylsulfanyl)benzenecarboximidamide
CID 79326178
5-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 76944743
4-chloro-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
CID 76984936
5-bromo-N'-hydroxy-2-propan-2-ylsulfanylbenzenecarboximidamide
CID 114893539
2-[butan-2-yl(butyl)amino]-4-chloro-N'-hydroxybenzenecarboximidamide
CID 76997753

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-5-chloro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-butan-2-ylsulfanyl-5-chloro-N'-hydroxybenzenecarboximidamide (CID 76944700) is 2-butan-2-ylsulfanyl-5-chloro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-butan-2-ylsulfanyl-5-chloro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-butan-2-ylsulfanyl-5-chloro-N'-hydroxybenzenecarboximidamide is CCC(C)Sc1ccc(Cl)cc1C(N)=NO.
What is the InChIKey of 2-butan-2-ylsulfanyl-5-chloro-N'-hydroxybenzenecarboximidamide?
The InChIKey is MHAWNASWXRZVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS/c1-3-7(2)16-10-5-4-8(12)6-9(10)11(13)14-15/h4-7,15H,3H2,1-2H3,(H2,13,14).
What are the key properties of 2-butan-2-ylsulfanyl-5-chloro-N'-hydroxybenzenecarboximidamide?
2-butan-2-ylsulfanyl-5-chloro-N'-hydroxybenzenecarboximidamide has a molecular weight of 258.77 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-5-chloro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 76944700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).