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

C20H26N2O3S — CID 100733626

IUPAC1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)N[C@@H](CC)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H26N2O3S/c1-5-15(14-11-12-18(23-3)19(13-14)24-4)21-20(26)22-16-9-7-8-10-17(16)25-6-2/h7-13,15H,5-6H2,1-4H3,(H2,21,22,26)/t15-/m0/s1
InChIKeyWTSUZXYAHKVIKO-HNNXBMFYSA-N
MW374.51 g/mol
LogP4.54
Rot. Bonds8

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

1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea (PubChem CID 100733626) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
PubChem CID100733626
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)N[C@@H](CC)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H26N2O3S/c1-5-15(14-11-12-18(23-3)19(13-14)24-4)21-20(26)22-16-9-7-8-10-17(16)25-6-2/h7-13,15H,5-6H2,1-4H3,(H2,21,22,26)/t15-/m0/s1
InChIKeyWTSUZXYAHKVIKO-HNNXBMFYSA-N
XLogP4.54
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.54
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-(2-ethoxyphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215505
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-phenylthiourea
CID 99997533
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea
CID 133216626
1-(3,4-dimethoxyphenyl)-3-(2-ethoxyphenyl)thiourea
CID 971987
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2,5-dimethylphenyl)thiourea
CID 100733459
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea
CID 100733763
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100734726
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethoxyphenyl)oxamide
CID 108510172
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 133216596
1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100732266
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea
CID 133216611
1-(3-chloro-4-methoxyphenyl)-3-[1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 133216608

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea?
The IUPAC name of 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea (CID 100733626) is 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea is CCOc1ccccc1NC(=S)N[C@@H](CC)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea?
The InChIKey is WTSUZXYAHKVIKO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-5-15(14-11-12-18(23-3)19(13-14)24-4)21-20(26)22-16-9-7-8-10-17(16)25-6-2/h7-13,15H,5-6H2,1-4H3,(H2,21,22,26)/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea?
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea has a molecular weight of 374.51 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea is sourced from PubChem (CID 100733626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).