3-methoxy-4-phenylmethoxybenzenecarbothioamide

C15H15NO2S — CID 7745260

IUPAC3-methoxy-4-phenylmethoxybenzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1OCc1ccccc1
InChIInChI=1S/C15H15NO2S/c1-17-14-9-12(15(16)19)7-8-13(14)18-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,16,19)
InChIKeyLIAKCEUIKFTFNB-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.91
Rot. Bonds5

About 3-methoxy-4-phenylmethoxybenzenecarbothioamide

3-methoxy-4-phenylmethoxybenzenecarbothioamide (PubChem CID 7745260) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-methoxy-4-phenylmethoxybenzenecarbothioamide.

Molecular Properties

Compound Name3-methoxy-4-phenylmethoxybenzenecarbothioamide
PubChem CID7745260
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name3-methoxy-4-phenylmethoxybenzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1OCc1ccccc1
InChIInChI=1S/C15H15NO2S/c1-17-14-9-12(15(16)19)7-8-13(14)18-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,16,19)
InChIKeyLIAKCEUIKFTFNB-UHFFFAOYSA-N
XLogP2.91
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 22681441
3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide
CID 107743137
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione
CID 7369964
N'-ethenyl-3-methoxy-4-phenylmethoxybenzenecarboximidamide
CID 143003503
3-methoxy-4-phenylmethoxyaniline
CID 27226
dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate
CID 11050415
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
3-methoxy-4-[(6-methoxy-2-pyridinyl)methoxy]benzenecarbothioamide
CID 63986880
4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide
CID 80693896
3-methoxy-N-phenyl-4-phenylmethoxybenzamide
CID 5161412
3-(3-methoxy-4-phenylmethoxyphenyl)propanamide
CID 18442581

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-phenylmethoxybenzenecarbothioamide?
The IUPAC name of 3-methoxy-4-phenylmethoxybenzenecarbothioamide (CID 7745260) is 3-methoxy-4-phenylmethoxybenzenecarbothioamide.
What is the SMILES notation for 3-methoxy-4-phenylmethoxybenzenecarbothioamide?
The canonical SMILES for 3-methoxy-4-phenylmethoxybenzenecarbothioamide is COc1cc(C(N)=S)ccc1OCc1ccccc1.
What is the InChIKey of 3-methoxy-4-phenylmethoxybenzenecarbothioamide?
The InChIKey is LIAKCEUIKFTFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-17-14-9-12(15(16)19)7-8-13(14)18-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,16,19).
What are the key properties of 3-methoxy-4-phenylmethoxybenzenecarbothioamide?
3-methoxy-4-phenylmethoxybenzenecarbothioamide has a molecular weight of 273.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-phenylmethoxybenzenecarbothioamide is sourced from PubChem (CID 7745260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).