3-ethoxy-4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide

C18H21NO3S — CID 135715520

IUPAC3-ethoxy-4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide
SMILESCCOc1cc(C(=S)NCCc2ccc(OC)cc2)ccc1O
InChIInChI=1S/C18H21NO3S/c1-3-22-17-12-14(6-9-16(17)20)18(23)19-11-10-13-4-7-15(21-2)8-5-13/h4-9,12,20H,3,10-11H2,1-2H3,(H,19,23)
InChIKeyJWVIWWOQUIHUIL-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.31
Rot. Bonds7

About 3-ethoxy-4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide

3-ethoxy-4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide (PubChem CID 135715520) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-ethoxy-4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-ethoxy-4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide
PubChem CID135715520
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name3-ethoxy-4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide
SMILESCCOc1cc(C(=S)NCCc2ccc(OC)cc2)ccc1O
InChIInChI=1S/C18H21NO3S/c1-3-22-17-12-14(6-9-16(17)20)18(23)19-11-10-13-4-7-15(21-2)8-5-13/h4-9,12,20H,3,10-11H2,1-2H3,(H,19,23)
InChIKeyJWVIWWOQUIHUIL-UHFFFAOYSA-N
XLogP3.31
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.31
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

N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide
CID 18891957
3,4-diethoxy-N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]benzamide
CID 18206885
N-[2-(4-ethoxy-3-fluorophenyl)ethyl]-4-methoxybenzamide
CID 110788878
3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 102585862
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111574672
1-(2-ethoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 971052
2-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 113199037
4-ethoxy-2-methoxyphenol
CID 54107015
4-N-[2-(4-methoxyphenyl)ethyl]-1-N-propylbenzene-1,4-dicarboxamide
CID 109042916
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170036
2-ethoxy-5-[2-[2-(4-methoxyphenyl)ethylamino]ethyl]aniline
CID 95408677
4-[2-(3-ethoxy-4-hydroxyphenyl)ethylamino]-4-oxobutanoic acid
CID 9151773

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide?
The IUPAC name of 3-ethoxy-4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide (CID 135715520) is 3-ethoxy-4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide.
What is the SMILES notation for 3-ethoxy-4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide?
The canonical SMILES for 3-ethoxy-4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide is CCOc1cc(C(=S)NCCc2ccc(OC)cc2)ccc1O.
What is the InChIKey of 3-ethoxy-4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide?
The InChIKey is JWVIWWOQUIHUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-3-22-17-12-14(6-9-16(17)20)18(23)19-11-10-13-4-7-15(21-2)8-5-13/h4-9,12,20H,3,10-11H2,1-2H3,(H,19,23).
What are the key properties of 3-ethoxy-4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide?
3-ethoxy-4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide has a molecular weight of 331.44 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide is sourced from PubChem (CID 135715520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).