2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-4-methylbenzenecarboximidamide

C11H16N2O3S — CID 79682498

IUPAC2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-4-methylbenzenecarboximidamide
SMILESCc1ccc(C(N)=NO)c(SCC(O)CO)c1
InChIInChI=1S/C11H16N2O3S/c1-7-2-3-9(11(12)13-16)10(4-7)17-6-8(15)5-14/h2-4,8,14-16H,5-6H2,1H3,(H2,12,13)
InChIKeyIYUMSGOGJJELBJ-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.53
Rot. Bonds5

About 2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-4-methylbenzenecarboximidamide

2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-4-methylbenzenecarboximidamide (PubChem CID 79682498) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-4-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-4-methylbenzenecarboximidamide
PubChem CID79682498
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-4-methylbenzenecarboximidamide
SMILESCc1ccc(C(N)=NO)c(SCC(O)CO)c1
InChIInChI=1S/C11H16N2O3S/c1-7-2-3-9(11(12)13-16)10(4-7)17-6-8(15)5-14/h2-4,8,14-16H,5-6H2,1H3,(H2,12,13)
InChIKeyIYUMSGOGJJELBJ-UHFFFAOYSA-N
XLogP0.53
TPSA99.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'-(2,2-dimethylpropoxy)-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)benzenecarboximidamide
CID 140250745
5-fluoro-N'-hydroxy-2-(3-methoxypropylsulfanyl)benzenecarboximidamide
CID 55259578
5-Fluoro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 66103369
5-Fluoro-2-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide
CID 66138341
5-fluoro-N'-hydroxy-2-(3-methoxypropylsulfanyl)benzenecarboximidamide
CID 76219656
5-fluoro-N'-hydroxy-2-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 77004189
5-fluoro-N'-hydroxy-2-(2-hydroxyethylsulfanyl)benzenecarboximidamide
CID 77004209
3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide
CID 77112360
5-fluoro-N'-hydroxy-2-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide
CID 77112398
3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 77112429
3-fluoro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 77112677
3-fluoro-N'-hydroxy-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide
CID 77112723

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-4-methylbenzenecarboximidamide?
The IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-4-methylbenzenecarboximidamide (CID 79682498) is 2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-4-methylbenzenecarboximidamide.
What is the SMILES notation for 2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-4-methylbenzenecarboximidamide?
The canonical SMILES for 2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-4-methylbenzenecarboximidamide is Cc1ccc(C(N)=NO)c(SCC(O)CO)c1.
What is the InChIKey of 2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-4-methylbenzenecarboximidamide?
The InChIKey is IYUMSGOGJJELBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-7-2-3-9(11(12)13-16)10(4-7)17-6-8(15)5-14/h2-4,8,14-16H,5-6H2,1H3,(H2,12,13).
What are the key properties of 2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-4-methylbenzenecarboximidamide?
2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-4-methylbenzenecarboximidamide has a molecular weight of 256.33 g/mol, XLogP of 0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-4-methylbenzenecarboximidamide is sourced from PubChem (CID 79682498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).