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

C14H20N2O3S — CID 62942248

IUPAC2-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propoxy]benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCC(O)CN1CCC(O)C1
InChIInChI=1S/C14H20N2O3S/c15-14(20)12-3-1-2-4-13(12)19-9-11(18)8-16-6-5-10(17)7-16/h1-4,10-11,17-18H,5-9H2,(H2,15,20)
InChIKeyOOOIZGFWRUMGMI-UHFFFAOYSA-N
MW296.39 g/mol
LogP0.13
Rot. Bonds6

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

2-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propoxy]benzenecarbothioamide (PubChem CID 62942248) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propoxy]benzenecarbothioamide
PubChem CID62942248
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propoxy]benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCC(O)CN1CCC(O)C1
InChIInChI=1S/C14H20N2O3S/c15-14(20)12-3-1-2-4-13(12)19-9-11(18)8-16-6-5-10(17)7-16/h1-4,10-11,17-18H,5-9H2,(H2,15,20)
InChIKeyOOOIZGFWRUMGMI-UHFFFAOYSA-N
XLogP0.13
TPSA78.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.13
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

(3R)-1-[2-hydroxy-3-(2-methylphenoxy)propyl]pyrrolidin-3-ol
CID 111101940
1-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperidin-3-ol
CID 18081673
1-[2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-4-ol
CID 110877353
(3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol
CID 111123240
(3S)-1-[3-(4-bromophenoxy)-2-hydroxypropyl]pyrrolidin-3-ol
CID 111123162
2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzamide
CID 22241244
(3R)-1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxamide
CID 25351484
2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide
CID 114678664
1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone
CID 2968485
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 4877000
1-(2-hydroxy-3-methoxypropyl)pyrrolidin-3-ol
CID 63930667
1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 138959623

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propoxy]benzenecarbothioamide (CID 62942248) is 2-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propoxy]benzenecarbothioamide is NC(=S)c1ccccc1OCC(O)CN1CCC(O)C1.
What is the InChIKey of 2-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propoxy]benzenecarbothioamide?
The InChIKey is OOOIZGFWRUMGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c15-14(20)12-3-1-2-4-13(12)19-9-11(18)8-16-6-5-10(17)7-16/h1-4,10-11,17-18H,5-9H2,(H2,15,20).
What are the key properties of 2-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propoxy]benzenecarbothioamide?
2-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propoxy]benzenecarbothioamide has a molecular weight of 296.39 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propoxy]benzenecarbothioamide is sourced from PubChem (CID 62942248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).