2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybutanimidamide

C11H15ClN2OS — CID 103288540

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybutanimidamide
SMILESCCC(SCc1ccccc1Cl)/C(N)=N/O
InChIInChI=1S/C11H15ClN2OS/c1-2-10(11(13)14-15)16-7-8-5-3-4-6-9(8)12/h3-6,10,15H,2,7H2,1H3,(H2,13,14)
InChIKeyACKPYUZUKKKFOC-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.10
Rot. Bonds5

About 2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybutanimidamide

2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybutanimidamide (PubChem CID 103288540) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybutanimidamide
PubChem CID103288540
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybutanimidamide
SMILESCCC(SCc1ccccc1Cl)/C(N)=N/O
InChIInChI=1S/C11H15ClN2OS/c1-2-10(11(13)14-15)16-7-8-5-3-4-6-9(8)12/h3-6,10,15H,2,7H2,1H3,(H2,13,14)
InChIKeyACKPYUZUKKKFOC-UHFFFAOYSA-N
XLogP3.10
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.10
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

N'-hydroxy-2-[(2-methylphenyl)methylsulfanyl]butanimidamide
CID 76948930
N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]butanimidamide
CID 76948913
2-[(2-chlorophenyl)methylsulfanyl]hexanoic acid
CID 103287989
2-[(2-chlorophenyl)methylsulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103371375
3-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxypropanimidamide
CID 103288542
methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate
CID 78842701
5-chloro-2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybenzenecarboximidamide
CID 103288502
(2-chlorophenyl)methyl N'-aminocarbamimidothioate
CID 134100119
(2-chlorophenyl)methyl N'-(2-methylpropyl)carbamimidothioate
CID 8775217
2-[(2-chlorophenyl)methylsulfanyl]-N-ethylpentan-3-amine
CID 103291071
N'-hydroxy-2-pentylsulfanylbutanimidamide
CID 107749842
S-[(2-chlorophenyl)methyl] carbamothioate
CID 174461551

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybutanimidamide?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybutanimidamide (CID 103288540) is 2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybutanimidamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybutanimidamide is CCC(SCc1ccccc1Cl)/C(N)=N/O.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybutanimidamide?
The InChIKey is ACKPYUZUKKKFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS/c1-2-10(11(13)14-15)16-7-8-5-3-4-6-9(8)12/h3-6,10,15H,2,7H2,1H3,(H2,13,14).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybutanimidamide?
2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybutanimidamide has a molecular weight of 258.77 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybutanimidamide is sourced from PubChem (CID 103288540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).