4-[(3-methoxyphenyl)methoxy]-2-methylbenzenecarbothioamide

C16H17NO2S — CID 81277331

IUPAC4-[(3-methoxyphenyl)methoxy]-2-methylbenzenecarbothioamide
SMILESCOc1cccc(COc2ccc(C(N)=S)c(C)c2)c1
InChIInChI=1S/C16H17NO2S/c1-11-8-14(6-7-15(11)16(17)20)19-10-12-4-3-5-13(9-12)18-2/h3-9H,10H2,1-2H3,(H2,17,20)
InChIKeyHPRDYEVDTNCHOW-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.22
Rot. Bonds5

About 4-[(3-methoxyphenyl)methoxy]-2-methylbenzenecarbothioamide

4-[(3-methoxyphenyl)methoxy]-2-methylbenzenecarbothioamide (PubChem CID 81277331) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methoxy]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methoxy]-2-methylbenzenecarbothioamide
PubChem CID81277331
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name4-[(3-methoxyphenyl)methoxy]-2-methylbenzenecarbothioamide
SMILESCOc1cccc(COc2ccc(C(N)=S)c(C)c2)c1
InChIInChI=1S/C16H17NO2S/c1-11-8-14(6-7-15(11)16(17)20)19-10-12-4-3-5-13(9-12)18-2/h3-9H,10H2,1-2H3,(H2,17,20)
InChIKeyHPRDYEVDTNCHOW-UHFFFAOYSA-N
XLogP3.22
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.22
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-chloro-2-[(3-methoxyphenyl)methoxy]benzenecarbothioamide
CID 63093520
4-[(3-methoxyphenyl)methoxy]benzene-1,2-diamine
CID 69307184
3-[(3-methoxyphenyl)methoxy]pyridazine-4-carbothioamide
CID 80512658
2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 82826744
5-[(3-methoxyphenyl)methoxy]-2-methylbenzoic acid
CID 82165959
2-bromo-N'-hydroxy-4-[(3-methoxyphenyl)methoxy]benzenecarboximidamide
CID 107278882
4-[(4-bromo-3-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789213
4-[(2-chlorophenyl)methoxy]-2-methylbenzenecarbothioamide
CID 81277624
4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482204
3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 24701742
1-chloro-3-[(3-methoxyphenyl)methoxy]benzene
CID 60627845
1-methoxy-3-[(2-methylphenoxy)methyl]benzene
CID 59416569

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methoxy]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[(3-methoxyphenyl)methoxy]-2-methylbenzenecarbothioamide (CID 81277331) is 4-[(3-methoxyphenyl)methoxy]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(3-methoxyphenyl)methoxy]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(3-methoxyphenyl)methoxy]-2-methylbenzenecarbothioamide is COc1cccc(COc2ccc(C(N)=S)c(C)c2)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methoxy]-2-methylbenzenecarbothioamide?
The InChIKey is HPRDYEVDTNCHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-11-8-14(6-7-15(11)16(17)20)19-10-12-4-3-5-13(9-12)18-2/h3-9H,10H2,1-2H3,(H2,17,20).
What are the key properties of 4-[(3-methoxyphenyl)methoxy]-2-methylbenzenecarbothioamide?
4-[(3-methoxyphenyl)methoxy]-2-methylbenzenecarbothioamide has a molecular weight of 287.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methoxy]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81277331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).