4-methyl-3-(phenylmethoxymethoxy)benzenecarbothioamide

C16H17NO2S — CID 107656356

IUPAC4-methyl-3-(phenylmethoxymethoxy)benzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1OCOCc1ccccc1
InChIInChI=1S/C16H17NO2S/c1-12-7-8-14(16(17)20)9-15(12)19-11-18-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H2,17,20)
InChIKeyLJYKEHFKWCWXMO-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.18
Rot. Bonds6

About 4-methyl-3-(phenylmethoxymethoxy)benzenecarbothioamide

4-methyl-3-(phenylmethoxymethoxy)benzenecarbothioamide (PubChem CID 107656356) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-methyl-3-(phenylmethoxymethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-3-(phenylmethoxymethoxy)benzenecarbothioamide
PubChem CID107656356
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name4-methyl-3-(phenylmethoxymethoxy)benzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1OCOCc1ccccc1
InChIInChI=1S/C16H17NO2S/c1-12-7-8-14(16(17)20)9-15(12)19-11-18-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H2,17,20)
InChIKeyLJYKEHFKWCWXMO-UHFFFAOYSA-N
XLogP3.18
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-(phenylmethoxymethoxy)benzoic acid
CID 102939348
4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide
CID 107656189
1-methyl-2-(phenylmethoxymethoxy)-4-propan-2-ylbenzene
CID 102940832
3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656586
3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656435
3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656366
3-methoxy-4-phenylmethoxybenzenecarbothioamide
CID 7745260
4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide
CID 24691917
3-fluoro-4-(phenylmethoxymethyl)benzenecarbothioamide
CID 24690791
2-amino-1-(4-methyl-3-phenylmethoxyphenyl)ethanone
CID 117391400
4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107656607
5-fluoro-2-methyl-4-(phenylmethoxymethoxy)aniline
CID 102939333

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(phenylmethoxymethoxy)benzenecarbothioamide?
The IUPAC name of 4-methyl-3-(phenylmethoxymethoxy)benzenecarbothioamide (CID 107656356) is 4-methyl-3-(phenylmethoxymethoxy)benzenecarbothioamide.
What is the SMILES notation for 4-methyl-3-(phenylmethoxymethoxy)benzenecarbothioamide?
The canonical SMILES for 4-methyl-3-(phenylmethoxymethoxy)benzenecarbothioamide is Cc1ccc(C(N)=S)cc1OCOCc1ccccc1.
What is the InChIKey of 4-methyl-3-(phenylmethoxymethoxy)benzenecarbothioamide?
The InChIKey is LJYKEHFKWCWXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-12-7-8-14(16(17)20)9-15(12)19-11-18-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H2,17,20).
What are the key properties of 4-methyl-3-(phenylmethoxymethoxy)benzenecarbothioamide?
4-methyl-3-(phenylmethoxymethoxy)benzenecarbothioamide has a molecular weight of 287.38 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(phenylmethoxymethoxy)benzenecarbothioamide is sourced from PubChem (CID 107656356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).