4-tert-butylsulfanyl-N'-hydroxy-2-methylbenzenecarboximidamide

C12H18N2OS — CID 81282217

IUPAC4-tert-butylsulfanyl-N'-hydroxy-2-methylbenzenecarboximidamide
SMILESCc1cc(SC(C)(C)C)ccc1/C(N)=N/O
InChIInChI=1S/C12H18N2OS/c1-8-7-9(16-12(2,3)4)5-6-10(8)11(13)14-15/h5-7,15H,1-4H3,(H2,13,14)
InChIKeyAUQUDLCJKQVYLN-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.98
Rot. Bonds2

About 4-tert-butylsulfanyl-N'-hydroxy-2-methylbenzenecarboximidamide

4-tert-butylsulfanyl-N'-hydroxy-2-methylbenzenecarboximidamide (PubChem CID 81282217) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-N'-hydroxy-2-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-tert-butylsulfanyl-N'-hydroxy-2-methylbenzenecarboximidamide
PubChem CID81282217
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name4-tert-butylsulfanyl-N'-hydroxy-2-methylbenzenecarboximidamide
SMILESCc1cc(SC(C)(C)C)ccc1/C(N)=N/O
InChIInChI=1S/C12H18N2OS/c1-8-7-9(16-12(2,3)4)5-6-10(8)11(13)14-15/h5-7,15H,1-4H3,(H2,13,14)
InChIKeyAUQUDLCJKQVYLN-UHFFFAOYSA-N
XLogP2.98
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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': '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-methyl-4-(4-methylphenyl)sulfanylbenzenecarboximidamide
CID 81281971
4-(4-chlorophenyl)sulfanyl-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81277840
4-tert-butylsulfanyl-2-methylbenzoic acid
CID 81293487
N'-hydroxy-2-methyl-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 81273221
N'-hydroxy-2-methyl-4-(2-methylbutan-2-yloxy)benzenecarboximidamide
CID 81277524
4-(3,4-dimethylphenoxy)-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81277438
N'-hydroxy-4-(4-methoxyphenoxy)-2-methylbenzenecarboximidamide
CID 81277967
4-tert-butylsulfanylphthalic acid
CID 59058010
2-bromo-4-(3,4-dimethylphenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536968
N'-hydroxy-2-methyl-4-(N-methylanilino)benzenecarboximidamide
CID 81277641
3-[4-[(E)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanoic acid
CID 87229715
4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid
CID 173379142

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-N'-hydroxy-2-methylbenzenecarboximidamide?
The IUPAC name of 4-tert-butylsulfanyl-N'-hydroxy-2-methylbenzenecarboximidamide (CID 81282217) is 4-tert-butylsulfanyl-N'-hydroxy-2-methylbenzenecarboximidamide.
What is the SMILES notation for 4-tert-butylsulfanyl-N'-hydroxy-2-methylbenzenecarboximidamide?
The canonical SMILES for 4-tert-butylsulfanyl-N'-hydroxy-2-methylbenzenecarboximidamide is Cc1cc(SC(C)(C)C)ccc1/C(N)=N/O.
What is the InChIKey of 4-tert-butylsulfanyl-N'-hydroxy-2-methylbenzenecarboximidamide?
The InChIKey is AUQUDLCJKQVYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-8-7-9(16-12(2,3)4)5-6-10(8)11(13)14-15/h5-7,15H,1-4H3,(H2,13,14).
What are the key properties of 4-tert-butylsulfanyl-N'-hydroxy-2-methylbenzenecarboximidamide?
4-tert-butylsulfanyl-N'-hydroxy-2-methylbenzenecarboximidamide has a molecular weight of 238.36 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-N'-hydroxy-2-methylbenzenecarboximidamide is sourced from PubChem (CID 81282217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).