1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea

C20H26N2O2S — CID 100747955

IUPAC1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCCOc1cc(CNC(=S)Nc2ccc(C(C)C)cc2)ccc1OC
InChIInChI=1S/C20H26N2O2S/c1-5-24-19-12-15(6-11-18(19)23-4)13-21-20(25)22-17-9-7-16(8-10-17)14(2)3/h6-12,14H,5,13H2,1-4H3,(H2,21,22,25)
InChIKeyJIQZVZBHKDKNFU-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.70
Rot. Bonds7

About 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea

1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 100747955) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID100747955
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCCOc1cc(CNC(=S)Nc2ccc(C(C)C)cc2)ccc1OC
InChIInChI=1S/C20H26N2O2S/c1-5-24-19-12-15(6-11-18(19)23-4)13-21-20(25)22-17-9-7-16(8-10-17)14(2)3/h6-12,14H,5,13H2,1-4H3,(H2,21,22,25)
InChIKeyJIQZVZBHKDKNFU-UHFFFAOYSA-N
XLogP4.70
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea
CID 100747920
1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea
CID 100748089
4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100748271
1-(4-ethoxyphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea
CID 100668153
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3659335
1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 972265
1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100742977
1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100667421
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100748204
1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea
CID 100667469
1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 100667952
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100743053

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea (CID 100747955) is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea is CCOc1cc(CNC(=S)Nc2ccc(C(C)C)cc2)ccc1OC.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is JIQZVZBHKDKNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-5-24-19-12-15(6-11-18(19)23-4)13-21-20(25)22-17-9-7-16(8-10-17)14(2)3/h6-12,14H,5,13H2,1-4H3,(H2,21,22,25).
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea?
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 358.51 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 100747955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).