3-(2,3-dihydroxypropoxy)-4-methylbenzenecarbothioamide

C11H15NO3S — CID 107656524

IUPAC3-(2,3-dihydroxypropoxy)-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1OCC(O)CO
InChIInChI=1S/C11H15NO3S/c1-7-2-3-8(11(12)16)4-10(7)15-6-9(14)5-13/h2-4,9,13-14H,5-6H2,1H3,(H2,12,16)
InChIKeyCHROOESOZBWTFY-UHFFFAOYSA-N
MW241.31 g/mol
LogP0.36
Rot. Bonds5

About 3-(2,3-dihydroxypropoxy)-4-methylbenzenecarbothioamide

3-(2,3-dihydroxypropoxy)-4-methylbenzenecarbothioamide (PubChem CID 107656524) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropoxy)-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name3-(2,3-dihydroxypropoxy)-4-methylbenzenecarbothioamide
PubChem CID107656524
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name3-(2,3-dihydroxypropoxy)-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1OCC(O)CO
InChIInChI=1S/C11H15NO3S/c1-7-2-3-8(11(12)16)4-10(7)15-6-9(14)5-13/h2-4,9,13-14H,5-6H2,1H3,(H2,12,16)
InChIKeyCHROOESOZBWTFY-UHFFFAOYSA-N
XLogP0.36
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydroxypropoxy)benzenecarbothioamide
CID 82849718
4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107656607
4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid
CID 107673437
4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide
CID 107656189
2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide
CID 107656284
3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656586
3-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylpropanamide
CID 107656566
3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656366
2-(5-carbamothioyl-2-methylphenoxy)-N-carbamoylacetamide
CID 107656441
2-(5-carbamothioyl-2-methylphenoxy)-N-pentan-3-ylacetamide
CID 107656503
4-(2-hydroxyethoxy)-3-methylbenzenecarbothioamide
CID 60928966
4-methyl-3-(phenylmethoxymethoxy)benzenecarbothioamide
CID 107656356

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropoxy)-4-methylbenzenecarbothioamide?
The IUPAC name of 3-(2,3-dihydroxypropoxy)-4-methylbenzenecarbothioamide (CID 107656524) is 3-(2,3-dihydroxypropoxy)-4-methylbenzenecarbothioamide.
What is the SMILES notation for 3-(2,3-dihydroxypropoxy)-4-methylbenzenecarbothioamide?
The canonical SMILES for 3-(2,3-dihydroxypropoxy)-4-methylbenzenecarbothioamide is Cc1ccc(C(N)=S)cc1OCC(O)CO.
What is the InChIKey of 3-(2,3-dihydroxypropoxy)-4-methylbenzenecarbothioamide?
The InChIKey is CHROOESOZBWTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-7-2-3-8(11(12)16)4-10(7)15-6-9(14)5-13/h2-4,9,13-14H,5-6H2,1H3,(H2,12,16).
What are the key properties of 3-(2,3-dihydroxypropoxy)-4-methylbenzenecarbothioamide?
3-(2,3-dihydroxypropoxy)-4-methylbenzenecarbothioamide has a molecular weight of 241.31 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropoxy)-4-methylbenzenecarbothioamide is sourced from PubChem (CID 107656524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).