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

C22H24N2O4S — CID 5161475

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N(Cc2ccc(OC)c(OC)c2)Cc2ccco2)c1
InChIInChI=1S/C22H24N2O4S/c1-25-18-7-4-6-17(13-18)23-22(29)24(15-19-8-5-11-28-19)14-16-9-10-20(26-2)21(12-16)27-3/h4-13H,14-15H2,1-3H3,(H,23,29)
InChIKeyLANCXTOXAXYPOB-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.70
Rot. Bonds8

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

1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea (PubChem CID 5161475) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
PubChem CID5161475
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N(Cc2ccc(OC)c(OC)c2)Cc2ccco2)c1
InChIInChI=1S/C22H24N2O4S/c1-25-18-7-4-6-17(13-18)23-22(29)24(15-19-8-5-11-28-19)14-16-9-10-20(26-2)21(12-16)27-3/h4-13H,14-15H2,1-3H3,(H,23,29)
InChIKeyLANCXTOXAXYPOB-UHFFFAOYSA-N
XLogP4.70
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 4143601
1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea
CID 17376956
3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 1280841
1-[[4-(diethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 4182676
1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea
CID 4164305
1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)-1-[(3-methylphenyl)methyl]thiourea
CID 5216398
1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 4061729
1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea
CID 4284600
1-[(2,5-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
CID 4299821
1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 5099180
1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164397
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(3-methoxyphenyl)thiourea
CID 3645844

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea (CID 5161475) is 1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)N(Cc2ccc(OC)c(OC)c2)Cc2ccco2)c1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea?
The InChIKey is LANCXTOXAXYPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-25-18-7-4-6-17(13-18)23-22(29)24(15-19-8-5-11-28-19)14-16-9-10-20(26-2)21(12-16)27-3/h4-13H,14-15H2,1-3H3,(H,23,29).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea?
1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea has a molecular weight of 412.51 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 5161475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).