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

C23H26N2O4S — CID 4232688

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
SMILESCCOc1ccccc1NC(=S)N(Cc1ccco1)Cc1cccc(OC)c1OC
InChIInChI=1S/C23H26N2O4S/c1-4-28-20-12-6-5-11-19(20)24-23(30)25(16-18-10-8-14-29-18)15-17-9-7-13-21(26-2)22(17)27-3/h5-14H,4,15-16H2,1-3H3,(H,24,30)
InChIKeyVUNYEXFIFGMTIR-UHFFFAOYSA-N
MW426.54 g/mol
LogP5.09
Rot. Bonds9

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

1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea (PubChem CID 4232688) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
PubChem CID4232688
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
SMILESCCOc1ccccc1NC(=S)N(Cc1ccco1)Cc1cccc(OC)c1OC
InChIInChI=1S/C23H26N2O4S/c1-4-28-20-12-6-5-11-19(20)24-23(30)25(16-18-10-8-14-29-18)15-17-9-7-13-21(26-2)22(17)27-3/h5-14H,4,15-16H2,1-3H3,(H,24,30)
InChIKeyVUNYEXFIFGMTIR-UHFFFAOYSA-N
XLogP5.09
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.09
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-[(2,5-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
CID 4299821
3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]thiourea
CID 5170461
3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 4079700
3-(4-ethoxyphenyl)-1,1-bis(furan-2-ylmethyl)thiourea
CID 4122094
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40603116
1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea
CID 1140378
N-(2-ethoxyphenyl)-N'-(furan-2-ylmethyl)-N'-prop-2-enylpropanediamide
CID 50967845
3-(2-fluorophenyl)-1,1-bis(furan-2-ylmethyl)thiourea
CID 8727183
1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)-1-[(3-methylphenyl)methyl]thiourea
CID 5216398
[5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4537719
ethyl N-(furan-2-ylmethyl)-N-[2-(2-methoxyanilino)-2-oxoethyl]carbamate
CID 9438034
1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 5099180

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea (CID 4232688) is 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea is CCOc1ccccc1NC(=S)N(Cc1ccco1)Cc1cccc(OC)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea?
The InChIKey is VUNYEXFIFGMTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-4-28-20-12-6-5-11-19(20)24-23(30)25(16-18-10-8-14-29-18)15-17-9-7-13-21(26-2)22(17)27-3/h5-14H,4,15-16H2,1-3H3,(H,24,30).
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea?
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea has a molecular weight of 426.54 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 4232688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).