3-(2,3-dihydroxypropoxy)benzenecarbothioamide

C10H13NO3S — CID 82849718

IUPAC3-(2,3-dihydroxypropoxy)benzenecarbothioamide
SMILESNC(=S)c1cccc(OCC(O)CO)c1
InChIInChI=1S/C10H13NO3S/c11-10(15)7-2-1-3-9(4-7)14-6-8(13)5-12/h1-4,8,12-13H,5-6H2,(H2,11,15)
InChIKeyDGKNZBQICYFDMR-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.05
Rot. Bonds5

About 3-(2,3-dihydroxypropoxy)benzenecarbothioamide

3-(2,3-dihydroxypropoxy)benzenecarbothioamide (PubChem CID 82849718) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-(2,3-dihydroxypropoxy)benzenecarbothioamide
PubChem CID82849718
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name3-(2,3-dihydroxypropoxy)benzenecarbothioamide
SMILESNC(=S)c1cccc(OCC(O)CO)c1
InChIInChI=1S/C10H13NO3S/c11-10(15)7-2-1-3-9(4-7)14-6-8(13)5-12/h1-4,8,12-13H,5-6H2,(H2,11,15)
InChIKeyDGKNZBQICYFDMR-UHFFFAOYSA-N
XLogP0.05
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.05
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-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzenecarbothioamide
CID 43290361
3-[3-(azepan-1-yl)-2-hydroxypropoxy]benzenecarbothioamide
CID 43290259
3-[3-[butyl(ethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide
CID 43290330
3-[2-hydroxy-3-[methyl(2-methylsulfanylethyl)amino]propoxy]benzenecarbothioamide
CID 115985890
3-(2,3-dihydroxypropoxy)-4-methylbenzenecarbothioamide
CID 107656524
3-[2-hydroxy-3-(3-hydroxy-3-methylpyrrolidin-1-yl)propoxy]benzenecarbothioamide
CID 103356216
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
3-[3-[(1S)-1-hydroxyethyl]phenoxy]propane-1,2-diol
CID 82849501
3-[2-hydroxy-3-(3-methylmorpholin-4-yl)propoxy]benzenecarbothioamide
CID 43542129
3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol
CID 168796555
actinium;3-phenoxypropane-1,2-diol
CID 22981458

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropoxy)benzenecarbothioamide?
The IUPAC name of 3-(2,3-dihydroxypropoxy)benzenecarbothioamide (CID 82849718) is 3-(2,3-dihydroxypropoxy)benzenecarbothioamide.
What is the SMILES notation for 3-(2,3-dihydroxypropoxy)benzenecarbothioamide?
The canonical SMILES for 3-(2,3-dihydroxypropoxy)benzenecarbothioamide is NC(=S)c1cccc(OCC(O)CO)c1.
What is the InChIKey of 3-(2,3-dihydroxypropoxy)benzenecarbothioamide?
The InChIKey is DGKNZBQICYFDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c11-10(15)7-2-1-3-9(4-7)14-6-8(13)5-12/h1-4,8,12-13H,5-6H2,(H2,11,15).
What are the key properties of 3-(2,3-dihydroxypropoxy)benzenecarbothioamide?
3-(2,3-dihydroxypropoxy)benzenecarbothioamide has a molecular weight of 227.28 g/mol, XLogP of 0.05, 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)benzenecarbothioamide is sourced from PubChem (CID 82849718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).