3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide

C16H17NO2S — CID 24701742

IUPAC3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide
SMILESCOc1cccc(COCc2cccc(C(N)=S)c2)c1
InChIInChI=1S/C16H17NO2S/c1-18-15-7-3-5-13(9-15)11-19-10-12-4-2-6-14(8-12)16(17)20/h2-9H,10-11H2,1H3,(H2,17,20)
InChIKeyGODRWCVMTOBQCO-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.05
Rot. Bonds6

About 3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide

3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide (PubChem CID 24701742) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide
PubChem CID24701742
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide
SMILESCOc1cccc(COCc2cccc(C(N)=S)c2)c1
InChIInChI=1S/C16H17NO2S/c1-18-15-7-3-5-13(9-15)11-19-10-12-4-2-6-14(8-12)16(17)20/h2-9H,10-11H2,1H3,(H2,17,20)
InChIKeyGODRWCVMTOBQCO-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
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

3-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide
CID 54966964
3-[(2-bromophenyl)methoxymethyl]benzenecarbothioamide
CID 82826436
3-(hexoxymethyl)benzenecarbothioamide
CID 29002420
4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 24689583
2-[(3-methoxyphenyl)methoxy]ethanamine;hydrochloride
CID 71757143
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
N'-hydroxy-3-[(3-methoxyphenyl)methoxy]propanimidamide
CID 24695934
4-[(3-methoxyphenyl)methoxy]-2-methylbenzenecarbothioamide
CID 81277331
3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide
CID 43291286
3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide
CID 107743137
3-[(3-methoxyphenyl)methoxy]pyridazine-4-carbothioamide
CID 80512658
3-[[3-(diethylamino)phenoxy]methyl]benzenecarbothioamide
CID 39158567

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide?
The IUPAC name of 3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide (CID 24701742) is 3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide?
The canonical SMILES for 3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide is COc1cccc(COCc2cccc(C(N)=S)c2)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide?
The InChIKey is GODRWCVMTOBQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-18-15-7-3-5-13(9-15)11-19-10-12-4-2-6-14(8-12)16(17)20/h2-9H,10-11H2,1H3,(H2,17,20).
What are the key properties of 3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide?
3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide has a molecular weight of 287.38 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide is sourced from PubChem (CID 24701742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).