N'-hydroxy-2-[(2-methylphenyl)methylsulfanyl]butanimidamide

C12H18N2OS — CID 76948930

IUPACN'-hydroxy-2-[(2-methylphenyl)methylsulfanyl]butanimidamide
SMILESCCC(SCc1ccccc1C)C(N)=NO
InChIInChI=1S/C12H18N2OS/c1-3-11(12(13)14-15)16-8-10-7-5-4-6-9(10)2/h4-7,11,15H,3,8H2,1-2H3,(H2,13,14)
InChIKeyUULKGJUTMOJZBC-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.75
Rot. Bonds5

About N'-hydroxy-2-[(2-methylphenyl)methylsulfanyl]butanimidamide

N'-hydroxy-2-[(2-methylphenyl)methylsulfanyl]butanimidamide (PubChem CID 76948930) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is N'-hydroxy-2-[(2-methylphenyl)methylsulfanyl]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(2-methylphenyl)methylsulfanyl]butanimidamide
PubChem CID76948930
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC NameN'-hydroxy-2-[(2-methylphenyl)methylsulfanyl]butanimidamide
SMILESCCC(SCc1ccccc1C)C(N)=NO
InChIInChI=1S/C12H18N2OS/c1-3-11(12(13)14-15)16-8-10-7-5-4-6-9(10)2/h4-7,11,15H,3,8H2,1-2H3,(H2,13,14)
InChIKeyUULKGJUTMOJZBC-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
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-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybutanimidamide
CID 103288540
N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]butanimidamide
CID 76948913
3-amino-2-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 64695857
N'-hydroxy-2-(2-methylphenyl)ethanimidamide
CID 6001694
2-[(2-methylphenyl)methylsulfanyl]propan-1-ol
CID 115659346
N'-hydroxy-3-[(2-methylphenyl)methylamino]pentanimidamide
CID 77029037
N'-hydroxy-2-methyl-3-[(2-methylphenyl)methylamino]propanimidamide
CID 77028415
1-[bis[(2-methylphenyl)methylsulfanyl]methyl]-2-methylbenzene
CID 134929431
N'-hydroxy-2-pentylsulfanylbutanimidamide
CID 107749842
2-(N'-hydroxycarbamimidoyl)-N-[(2-methylphenyl)methyl]pentanamide
CID 76925362
(NZ)-N-[1-(2-methylphenyl)butan-2-ylidene]hydroxylamine
CID 88926427
N-[2-[(2-methylphenyl)methylsulfanyl]propyl]pentan-3-amine
CID 62770035

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(2-methylphenyl)methylsulfanyl]butanimidamide?
The IUPAC name of N'-hydroxy-2-[(2-methylphenyl)methylsulfanyl]butanimidamide (CID 76948930) is N'-hydroxy-2-[(2-methylphenyl)methylsulfanyl]butanimidamide.
What is the SMILES notation for N'-hydroxy-2-[(2-methylphenyl)methylsulfanyl]butanimidamide?
The canonical SMILES for N'-hydroxy-2-[(2-methylphenyl)methylsulfanyl]butanimidamide is CCC(SCc1ccccc1C)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-[(2-methylphenyl)methylsulfanyl]butanimidamide?
The InChIKey is UULKGJUTMOJZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-3-11(12(13)14-15)16-8-10-7-5-4-6-9(10)2/h4-7,11,15H,3,8H2,1-2H3,(H2,13,14).
What are the key properties of N'-hydroxy-2-[(2-methylphenyl)methylsulfanyl]butanimidamide?
N'-hydroxy-2-[(2-methylphenyl)methylsulfanyl]butanimidamide has a molecular weight of 238.36 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(2-methylphenyl)methylsulfanyl]butanimidamide is sourced from PubChem (CID 76948930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).