3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide

C16H17NO3S — CID 107743137

IUPAC3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide
SMILESCOc1cc(CO)ccc1OCc1cccc(C(N)=S)c1
InChIInChI=1S/C16H17NO3S/c1-19-15-8-11(9-18)5-6-14(15)20-10-12-3-2-4-13(7-12)16(17)21/h2-8,18H,9-10H2,1H3,(H2,17,21)
InChIKeyPKNMZVYVMCSYSK-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.40
Rot. Bonds6

About 3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide

3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide (PubChem CID 107743137) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide
PubChem CID107743137
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide
SMILESCOc1cc(CO)ccc1OCc1cccc(C(N)=S)c1
InChIInChI=1S/C16H17NO3S/c1-19-15-8-11(9-18)5-6-14(15)20-10-12-3-2-4-13(7-12)16(17)21/h2-8,18H,9-10H2,1H3,(H2,17,21)
InChIKeyPKNMZVYVMCSYSK-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

[4-[(3-aminophenyl)methoxy]-3-methoxyphenyl]methanol
CID 107742663
3-methoxy-4-phenylmethoxybenzenecarbothioamide
CID 7745260
[4-[[4-(aminomethyl)phenyl]methoxy]-3-methoxyphenyl]methanol
CID 107742818
[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methanol
CID 28562159
3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide
CID 24694639
4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 22681441
[4-[(3-amino-4-chlorophenyl)methoxy]-3-methoxyphenyl]methanol
CID 107742775
3-[(2-fluorophenoxy)methyl]benzenecarbothioamide
CID 24707271
3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide
CID 107712511
5-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzenecarbothioamide
CID 65343958
3-[(2-methoxy-4-methylphenoxy)methyl]benzenecarboximidamide
CID 24709656
3-[(4-formyl-2-methoxyphenoxy)methyl]benzamide
CID 55631819

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide (CID 107743137) is 3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide is COc1cc(CO)ccc1OCc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide?
The InChIKey is PKNMZVYVMCSYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-19-15-8-11(9-18)5-6-14(15)20-10-12-3-2-4-13(7-12)16(17)21/h2-8,18H,9-10H2,1H3,(H2,17,21).
What are the key properties of 3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide?
3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide 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 3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide is sourced from PubChem (CID 107743137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).