2-butylsulfanyl-N'-hydroxy-5-methylbenzenecarboximidamide

C12H18N2OS — CID 107931068

IUPAC2-butylsulfanyl-N'-hydroxy-5-methylbenzenecarboximidamide
SMILESCCCCSc1ccc(C)cc1/C(N)=N/O
InChIInChI=1S/C12H18N2OS/c1-3-4-7-16-11-6-5-9(2)8-10(11)12(13)14-15/h5-6,8,15H,3-4,7H2,1-2H3,(H2,13,14)
InChIKeyQWAOWOLUQCISNY-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.98
Rot. Bonds5

About 2-butylsulfanyl-N'-hydroxy-5-methylbenzenecarboximidamide

2-butylsulfanyl-N'-hydroxy-5-methylbenzenecarboximidamide (PubChem CID 107931068) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-butylsulfanyl-N'-hydroxy-5-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-butylsulfanyl-N'-hydroxy-5-methylbenzenecarboximidamide
PubChem CID107931068
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name2-butylsulfanyl-N'-hydroxy-5-methylbenzenecarboximidamide
SMILESCCCCSc1ccc(C)cc1/C(N)=N/O
InChIInChI=1S/C12H18N2OS/c1-3-4-7-16-11-6-5-9(2)8-10(11)12(13)14-15/h5-6,8,15H,3-4,7H2,1-2H3,(H2,13,14)
InChIKeyQWAOWOLUQCISNY-UHFFFAOYSA-N
XLogP2.98
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butoxy-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107930175
2-butylsulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide
CID 107110916
N'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide
CID 76935073
2-[butyl(ethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929726
N'-hydroxy-5-methyl-2-octan-2-yloxybenzenecarboximidamide
CID 107930155
2-(2-ethylhexoxy)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107930160
N'-hydroxy-4-methyl-2-octoxybenzenecarboximidamide
CID 76999670
N'-hydroxy-2-(3-hydroxypropylsulfanyl)benzenecarboximidamide
CID 77112944
2-fluoro-N'-hydroxy-4-methylbenzenecarboximidamide
CID 125466399
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107931097
N'-hydroxy-5-methyl-2-[methyl(pentan-3-yl)amino]benzenecarboximidamide
CID 107929771
2-(2,2-difluoroethoxy)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107930246

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N'-hydroxy-5-methylbenzenecarboximidamide?
The IUPAC name of 2-butylsulfanyl-N'-hydroxy-5-methylbenzenecarboximidamide (CID 107931068) is 2-butylsulfanyl-N'-hydroxy-5-methylbenzenecarboximidamide.
What is the SMILES notation for 2-butylsulfanyl-N'-hydroxy-5-methylbenzenecarboximidamide?
The canonical SMILES for 2-butylsulfanyl-N'-hydroxy-5-methylbenzenecarboximidamide is CCCCSc1ccc(C)cc1/C(N)=N/O.
What is the InChIKey of 2-butylsulfanyl-N'-hydroxy-5-methylbenzenecarboximidamide?
The InChIKey is QWAOWOLUQCISNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-3-4-7-16-11-6-5-9(2)8-10(11)12(13)14-15/h5-6,8,15H,3-4,7H2,1-2H3,(H2,13,14).
What are the key properties of 2-butylsulfanyl-N'-hydroxy-5-methylbenzenecarboximidamide?
2-butylsulfanyl-N'-hydroxy-5-methylbenzenecarboximidamide has a molecular weight of 238.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N'-hydroxy-5-methylbenzenecarboximidamide is sourced from PubChem (CID 107931068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).