1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea

C23H26N2O2S — CID 5099180

IUPAC1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea
SMILESCCc1ccc(CN(Cc2ccco2)C(=S)Nc2cc(C)ccc2OC)cc1
InChIInChI=1S/C23H26N2O2S/c1-4-18-8-10-19(11-9-18)15-25(16-20-6-5-13-27-20)23(28)24-21-14-17(2)7-12-22(21)26-3/h5-14H,4,15-16H2,1-3H3,(H,24,28)
InChIKeyZRCREBPMLJCIAQ-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.56
Rot. Bonds7

About 1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea

1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea (PubChem CID 5099180) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea
PubChem CID5099180
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea
SMILESCCc1ccc(CN(Cc2ccco2)C(=S)Nc2cc(C)ccc2OC)cc1
InChIInChI=1S/C23H26N2O2S/c1-4-18-8-10-19(11-9-18)15-25(16-20-6-5-13-27-20)23(28)24-21-14-17(2)7-12-22(21)26-3/h5-14H,4,15-16H2,1-3H3,(H,24,28)
InChIKeyZRCREBPMLJCIAQ-UHFFFAOYSA-N
XLogP5.56
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)-1-[(3-methylphenyl)methyl]thiourea
CID 5216398
3-(2-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 17369593
1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea
CID 17376956
3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]thiourea
CID 5170461
3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 1280841
3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 4592206
ethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate
CID 3862055
3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4089065
1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 5161475
3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea
CID 8679459
1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4519202
1-[(2,5-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
CID 4299821

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea (CID 5099180) is 1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea is CCc1ccc(CN(Cc2ccco2)C(=S)Nc2cc(C)ccc2OC)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea?
The InChIKey is ZRCREBPMLJCIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-4-18-8-10-19(11-9-18)15-25(16-20-6-5-13-27-20)23(28)24-21-14-17(2)7-12-22(21)26-3/h5-14H,4,15-16H2,1-3H3,(H,24,28).
What are the key properties of 1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea?
1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea has a molecular weight of 394.54 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea is sourced from PubChem (CID 5099180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).