3-[2-hydroxy-3-(3-hydroxy-3-methylpyrrolidin-1-yl)propoxy]benzenecarbothioamide

C15H22N2O3S — CID 103356216

IUPAC3-[2-hydroxy-3-(3-hydroxy-3-methylpyrrolidin-1-yl)propoxy]benzenecarbothioamide
SMILESCC1(O)CCN(CC(O)COc2cccc(C(N)=S)c2)C1
InChIInChI=1S/C15H22N2O3S/c1-15(19)5-6-17(10-15)8-12(18)9-20-13-4-2-3-11(7-13)14(16)21/h2-4,7,12,18-19H,5-6,8-10H2,1H3,(H2,16,21)
InChIKeySWLQUHZUBBKNRE-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.52
Rot. Bonds6

About 3-[2-hydroxy-3-(3-hydroxy-3-methylpyrrolidin-1-yl)propoxy]benzenecarbothioamide

3-[2-hydroxy-3-(3-hydroxy-3-methylpyrrolidin-1-yl)propoxy]benzenecarbothioamide (PubChem CID 103356216) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(3-hydroxy-3-methylpyrrolidin-1-yl)propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-hydroxy-3-(3-hydroxy-3-methylpyrrolidin-1-yl)propoxy]benzenecarbothioamide
PubChem CID103356216
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name3-[2-hydroxy-3-(3-hydroxy-3-methylpyrrolidin-1-yl)propoxy]benzenecarbothioamide
SMILESCC1(O)CCN(CC(O)COc2cccc(C(N)=S)c2)C1
InChIInChI=1S/C15H22N2O3S/c1-15(19)5-6-17(10-15)8-12(18)9-20-13-4-2-3-11(7-13)14(16)21/h2-4,7,12,18-19H,5-6,8-10H2,1H3,(H2,16,21)
InChIKeySWLQUHZUBBKNRE-UHFFFAOYSA-N
XLogP0.52
TPSA78.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(azepan-1-yl)-2-hydroxypropoxy]benzenecarbothioamide
CID 43290259
1-[(2R)-2-hydroxy-3-phenoxypropyl]-4-methylpiperidin-4-ol
CID 59079798
3-(2,3-dihydroxypropoxy)benzenecarbothioamide
CID 82849718
3-[2-hydroxy-3-(3-methylmorpholin-4-yl)propoxy]benzenecarbothioamide
CID 43542129
3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 62936389
1-(3-aminophenoxy)-3-(3,3,4-trimethylpiperazin-1-yl)propan-2-ol
CID 63603134
1-(3-aminophenoxy)-3-(4,4-dimethylazepan-1-yl)propan-2-ol
CID 65283726
3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide
CID 65281532
3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 81096786
3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzenecarbothioamide
CID 43290361
3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 107455208
(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 1119168

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(3-hydroxy-3-methylpyrrolidin-1-yl)propoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-hydroxy-3-(3-hydroxy-3-methylpyrrolidin-1-yl)propoxy]benzenecarbothioamide (CID 103356216) is 3-[2-hydroxy-3-(3-hydroxy-3-methylpyrrolidin-1-yl)propoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-hydroxy-3-(3-hydroxy-3-methylpyrrolidin-1-yl)propoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-hydroxy-3-(3-hydroxy-3-methylpyrrolidin-1-yl)propoxy]benzenecarbothioamide is CC1(O)CCN(CC(O)COc2cccc(C(N)=S)c2)C1.
What is the InChIKey of 3-[2-hydroxy-3-(3-hydroxy-3-methylpyrrolidin-1-yl)propoxy]benzenecarbothioamide?
The InChIKey is SWLQUHZUBBKNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-15(19)5-6-17(10-15)8-12(18)9-20-13-4-2-3-11(7-13)14(16)21/h2-4,7,12,18-19H,5-6,8-10H2,1H3,(H2,16,21).
What are the key properties of 3-[2-hydroxy-3-(3-hydroxy-3-methylpyrrolidin-1-yl)propoxy]benzenecarbothioamide?
3-[2-hydroxy-3-(3-hydroxy-3-methylpyrrolidin-1-yl)propoxy]benzenecarbothioamide has a molecular weight of 310.42 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(3-hydroxy-3-methylpyrrolidin-1-yl)propoxy]benzenecarbothioamide is sourced from PubChem (CID 103356216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).