1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea

C20H26N2O3S — CID 100614905

IUPAC1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
SMILESCCOc1ccccc1CCCNC(=S)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H26N2O3S/c1-4-25-17-10-6-5-8-15(17)9-7-13-21-20(26)22-16-11-12-18(23-2)19(14-16)24-3/h5-6,8,10-12,14H,4,7,9,13H2,1-3H3,(H2,21,22,26)
InChIKeyXQRWJTLVSPTHDE-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.02
Rot. Bonds9

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

1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea (PubChem CID 100614905) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
PubChem CID100614905
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
SMILESCCOc1ccccc1CCCNC(=S)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H26N2O3S/c1-4-25-17-10-6-5-8-15(17)9-7-13-21-20(26)22-16-11-12-18(23-2)19(14-16)24-3/h5-6,8,10-12,14H,4,7,9,13H2,1-3H3,(H2,21,22,26)
InChIKeyXQRWJTLVSPTHDE-UHFFFAOYSA-N
XLogP4.02
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614832
1-[3-(2-ethoxyphenyl)propyl]-3-(4-ethylphenyl)thiourea
CID 100614936
1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757098
1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100615226
1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100615004
1-(2,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614857
1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100703277
1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea
CID 100674620
1-(3,4-dimethoxyphenyl)-3-(2-ethoxyphenyl)thiourea
CID 971987
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
1-(4-ethoxyphenyl)-3-[2-(2-methoxyphenyl)ethyl]thiourea
CID 8658273

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea (CID 100614905) is 1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea is CCOc1ccccc1CCCNC(=S)Nc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea?
The InChIKey is XQRWJTLVSPTHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-4-25-17-10-6-5-8-15(17)9-7-13-21-20(26)22-16-11-12-18(23-2)19(14-16)24-3/h5-6,8,10-12,14H,4,7,9,13H2,1-3H3,(H2,21,22,26).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea?
1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea has a molecular weight of 374.51 g/mol, XLogP of 4.02, 9 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-[3-(2-ethoxyphenyl)propyl]thiourea is sourced from PubChem (CID 100614905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).