1-(3,4-dimethoxyphenyl)-3-(2-ethoxyphenyl)thiourea

C17H20N2O3S — CID 971987

IUPAC1-(3,4-dimethoxyphenyl)-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H20N2O3S/c1-4-22-14-8-6-5-7-13(14)19-17(23)18-12-9-10-15(20-2)16(11-12)21-3/h5-11H,4H2,1-3H3,(H2,18,19,23)
InChIKeyLGQONKKNJYJDQB-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.91
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-(2-ethoxyphenyl)thiourea

1-(3,4-dimethoxyphenyl)-3-(2-ethoxyphenyl)thiourea (PubChem CID 971987) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(2-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(2-ethoxyphenyl)thiourea
PubChem CID971987
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H20N2O3S/c1-4-22-14-8-6-5-7-13(14)19-17(23)18-12-9-10-15(20-2)16(11-12)21-3/h5-11H,4H2,1-3H3,(H2,18,19,23)
InChIKeyLGQONKKNJYJDQB-UHFFFAOYSA-N
XLogP3.91
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.91
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

1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100733626
1-(3,5-difluorophenyl)-3-(2-ethoxyphenyl)thiourea
CID 53488862
1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100703277
1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614905
1-(2-ethoxyphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679035
1-(3,4-dimethoxyphenyl)-3-[(2R)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751257
1-(2-ethoxyphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 23938189
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100743053
N-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19317021
N-(3-chloro-4-methoxyphenyl)-N'-(2-ethoxyphenyl)propanediamide
CID 108955393
1-(4,6-dimethylpyrimidin-2-yl)-3-(2-ethoxyphenyl)thiourea
CID 19678089
1-(3,4-dimethoxyphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 19687302

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(2-ethoxyphenyl)thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(2-ethoxyphenyl)thiourea (CID 971987) is 1-(3,4-dimethoxyphenyl)-3-(2-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(2-ethoxyphenyl)thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(2-ethoxyphenyl)thiourea is CCOc1ccccc1NC(=S)Nc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(2-ethoxyphenyl)thiourea?
The InChIKey is LGQONKKNJYJDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-4-22-14-8-6-5-7-13(14)19-17(23)18-12-9-10-15(20-2)16(11-12)21-3/h5-11H,4H2,1-3H3,(H2,18,19,23).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(2-ethoxyphenyl)thiourea?
1-(3,4-dimethoxyphenyl)-3-(2-ethoxyphenyl)thiourea has a molecular weight of 332.43 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(2-ethoxyphenyl)thiourea is sourced from PubChem (CID 971987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).