3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide

C16H17NO2S — CID 107712511

IUPAC3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(COc2ccccc2CCO)c1
InChIInChI=1S/C16H17NO2S/c17-16(20)14-6-3-4-12(10-14)11-19-15-7-2-1-5-13(15)8-9-18/h1-7,10,18H,8-9,11H2,(H2,17,20)
InChIKeyKLFAATJLQGFURT-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.43
Rot. Bonds6

About 3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide

3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide (PubChem CID 107712511) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide
PubChem CID107712511
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(COc2ccccc2CCO)c1
InChIInChI=1S/C16H17NO2S/c17-16(20)14-6-3-4-12(10-14)11-19-15-7-2-1-5-13(15)8-9-18/h1-7,10,18H,8-9,11H2,(H2,17,20)
InChIKeyKLFAATJLQGFURT-UHFFFAOYSA-N
XLogP2.43
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarboximidamide
CID 107712654
3-[(2-fluorophenoxy)methyl]benzenecarbothioamide
CID 24707271
3-chloro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide
CID 107712516
2-[2-[[4-(aminomethyl)phenyl]methoxy]phenyl]ethanol
CID 107712248
3-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbothioamide
CID 107712501
3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide
CID 24694639
2-[2-[(4-amino-3-fluorophenyl)methoxy]phenyl]ethanol
CID 107712163
3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide
CID 107743137
3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide
CID 60801950
3-[(2-bromophenyl)methoxymethyl]benzenecarbothioamide
CID 82826436
2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethanol
CID 112741649
3-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide
CID 29005520

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide (CID 107712511) is 3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide is NC(=S)c1cccc(COc2ccccc2CCO)c1.
What is the InChIKey of 3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide?
The InChIKey is KLFAATJLQGFURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c17-16(20)14-6-3-4-12(10-14)11-19-15-7-2-1-5-13(15)8-9-18/h1-7,10,18H,8-9,11H2,(H2,17,20).
What are the key properties of 3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide?
3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide has a molecular weight of 287.38 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide is sourced from PubChem (CID 107712511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).