N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-methylbenzenecarboximidamide

C12H18N2O2S — CID 114484122

IUPACN'-hydroxy-4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CSC(C)CO
InChIInChI=1S/C12H18N2O2S/c1-8-5-10(12(13)14-16)3-4-11(8)7-17-9(2)6-15/h3-5,9,15-16H,6-7H2,1-2H3,(H2,13,14)
InChIKeyAHSPHBBFMZTCIS-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.70
Rot. Bonds5

About N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-methylbenzenecarboximidamide

N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-methylbenzenecarboximidamide (PubChem CID 114484122) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-methylbenzenecarboximidamide
PubChem CID114484122
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC NameN'-hydroxy-4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CSC(C)CO
InChIInChI=1S/C12H18N2O2S/c1-8-5-10(12(13)14-16)3-4-11(8)7-17-9(2)6-15/h3-5,9,15-16H,6-7H2,1-2H3,(H2,13,14)
InChIKeyAHSPHBBFMZTCIS-UHFFFAOYSA-N
XLogP1.70
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(ethylsulfanylmethyl)-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114484067
N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide
CID 114482743
N'-hydroxy-3-methyl-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107780335
4-[(4-bromophenyl)sulfanylmethyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114484073
N'-hydroxy-3-methyl-4-(4-methylpentan-2-yloxymethyl)benzenecarboximidamide
CID 114483234
3-fluoro-N'-hydroxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 107749878
2-[(2-methylphenyl)methylsulfanyl]propan-1-ol
CID 115659346
N'-hydroxy-3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarboximidamide
CID 114482556
N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114482548
N'-hydroxy-3-methyl-4-(4-methylpentoxymethyl)benzenecarboximidamide
CID 114483258
N'-hydroxy-3-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarboximidamide
CID 114483312
4-(azidomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide
CID 154501666

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-methylbenzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-methylbenzenecarboximidamide (CID 114484122) is N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-methylbenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-methylbenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-methylbenzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1CSC(C)CO.
What is the InChIKey of N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-methylbenzenecarboximidamide?
The InChIKey is AHSPHBBFMZTCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-8-5-10(12(13)14-16)3-4-11(8)7-17-9(2)6-15/h3-5,9,15-16H,6-7H2,1-2H3,(H2,13,14).
What are the key properties of N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-methylbenzenecarboximidamide?
N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-methylbenzenecarboximidamide has a molecular weight of 254.35 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-methylbenzenecarboximidamide is sourced from PubChem (CID 114484122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).