1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea

C22H24N2O3S — CID 17376956

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea
SMILESCOc1ccc(CN(Cc2ccco2)C(=S)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C22H24N2O3S/c1-16-6-9-18(10-7-16)23-22(28)24(15-19-5-4-12-27-19)14-17-8-11-20(25-2)21(13-17)26-3/h4-13H,14-15H2,1-3H3,(H,23,28)
InChIKeyCAUJNVXWXXHWFT-UHFFFAOYSA-N
MW396.51 g/mol
LogP5.00
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea

1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea (PubChem CID 17376956) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea
PubChem CID17376956
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea
SMILESCOc1ccc(CN(Cc2ccco2)C(=S)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C22H24N2O3S/c1-16-6-9-18(10-7-16)23-22(28)24(15-19-5-4-12-27-19)14-17-8-11-20(25-2)21(13-17)26-3/h4-13H,14-15H2,1-3H3,(H,23,28)
InChIKeyCAUJNVXWXXHWFT-UHFFFAOYSA-N
XLogP5.00
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 5161475
3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 1280841
1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)-1-[(3-methylphenyl)methyl]thiourea
CID 5216398
3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4089065
1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 5099180
4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid
CID 3335152
1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 4061729
3-(2-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 17369593
3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]thiourea
CID 5170461
3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 4592206
1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 4143601
1-[[4-(diethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 4182676

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea (CID 17376956) is 1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea is COc1ccc(CN(Cc2ccco2)C(=S)Nc2ccc(C)cc2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea?
The InChIKey is CAUJNVXWXXHWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-16-6-9-18(10-7-16)23-22(28)24(15-19-5-4-12-27-19)14-17-8-11-20(25-2)21(13-17)26-3/h4-13H,14-15H2,1-3H3,(H,23,28).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea?
1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea has a molecular weight of 396.51 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 17376956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).