5-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzenecarbothioamide

C16H17NO3S — CID 65343958

IUPAC5-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1ccc(COc2ccccc2CO)cc1C(N)=S
InChIInChI=1S/C16H17NO3S/c1-19-15-7-6-11(8-13(15)16(17)21)10-20-14-5-3-2-4-12(14)9-18/h2-8,18H,9-10H2,1H3,(H2,17,21)
InChIKeyYSRUDKAOMCNGOD-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.40
Rot. Bonds6

About 5-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzenecarbothioamide

5-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzenecarbothioamide (PubChem CID 65343958) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 5-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name5-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzenecarbothioamide
PubChem CID65343958
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name5-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1ccc(COc2ccccc2CO)cc1C(N)=S
InChIInChI=1S/C16H17NO3S/c1-19-15-7-6-11(8-13(15)16(17)21)10-20-14-5-3-2-4-12(14)9-18/h2-8,18H,9-10H2,1H3,(H2,17,21)
InChIKeyYSRUDKAOMCNGOD-UHFFFAOYSA-N
XLogP2.40
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 81264859
4-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 106788619
[2-[(4-methylphenyl)methoxy]phenyl]methanol
CID 887273
5-[(4-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 65344049
5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 114672512
2-bromo-4-[[2-(chloromethyl)phenoxy]methyl]-1-methoxybenzene
CID 63535495
3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide
CID 107743137
1,2-dimethoxy-4-[[2-(2-phenylethyl)phenoxy]methyl]benzene
CID 24807987
4-[(4-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789204
(2-(111C)methoxyphenyl)methanol
CID 59897789
4-[[2-(hydroxymethyl)phenoxy]methyl]benzamide
CID 103616898
4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 22681441

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzenecarbothioamide?
The IUPAC name of 5-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzenecarbothioamide (CID 65343958) is 5-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 5-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzenecarbothioamide?
The canonical SMILES for 5-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzenecarbothioamide is COc1ccc(COc2ccccc2CO)cc1C(N)=S.
What is the InChIKey of 5-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzenecarbothioamide?
The InChIKey is YSRUDKAOMCNGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-19-15-7-6-11(8-13(15)16(17)21)10-20-14-5-3-2-4-12(14)9-18/h2-8,18H,9-10H2,1H3,(H2,17,21).
What are the key properties of 5-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzenecarbothioamide?
5-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzenecarbothioamide has a molecular weight of 303.38 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 65343958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).