4-(2-chlorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylbutanimidamide

C12H17ClN2OS — CID 77062349

IUPAC4-(2-chlorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCC(C)(CCSc1ccccc1Cl)C(N)=NO
InChIInChI=1S/C12H17ClN2OS/c1-12(2,11(14)15-16)7-8-17-10-6-4-3-5-9(10)13/h3-6,16H,7-8H2,1-2H3,(H2,14,15)
InChIKeyAPYLKRDHIDVOCL-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.59
Rot. Bonds5

About 4-(2-chlorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylbutanimidamide

4-(2-chlorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylbutanimidamide (PubChem CID 77062349) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylbutanimidamide
PubChem CID77062349
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name4-(2-chlorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCC(C)(CCSc1ccccc1Cl)C(N)=NO
InChIInChI=1S/C12H17ClN2OS/c1-12(2,11(14)15-16)7-8-17-10-6-4-3-5-9(10)13/h3-6,16H,7-8H2,1-2H3,(H2,14,15)
InChIKeyAPYLKRDHIDVOCL-UHFFFAOYSA-N
XLogP3.59
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.59
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

4-(2,4-difluorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062416
N'-hydroxy-2,2-dimethyl-5-phenylsulfanylpentanimidamide
CID 77063342
4-(3-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062335
N'-hydroxy-2,2-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide
CID 77062459
5-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 81378246
2-amino-6-(2-chlorophenyl)sulfanyl-2-methylhexan-1-ol
CID 64805546
5-(2,5-difluorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063344
6-(2,4-dimethylphenyl)sulfanyl-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106712686
4-(2,3-dichloroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062239
4-tert-butylsulfanyl-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062368
2-(2-chlorophenyl)sulfanyl-N'-ethylethanimidamide
CID 66153535
N'-hydroxy-2,2-dimethyl-5-naphthalen-2-ylsulfanylpentanimidamide
CID 77063369

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylbutanimidamide?
The IUPAC name of 4-(2-chlorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylbutanimidamide (CID 77062349) is 4-(2-chlorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-(2-chlorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-(2-chlorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylbutanimidamide is CC(C)(CCSc1ccccc1Cl)C(N)=NO.
What is the InChIKey of 4-(2-chlorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylbutanimidamide?
The InChIKey is APYLKRDHIDVOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c1-12(2,11(14)15-16)7-8-17-10-6-4-3-5-9(10)13/h3-6,16H,7-8H2,1-2H3,(H2,14,15).
What are the key properties of 4-(2-chlorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylbutanimidamide?
4-(2-chlorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylbutanimidamide has a molecular weight of 272.80 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylbutanimidamide is sourced from PubChem (CID 77062349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).