1-[(3,4-diethoxyphenyl)methyl]-3-(4-methylphenyl)-1-propylthiourea

C22H30N2O2S — CID 8684422

IUPAC1-[(3,4-diethoxyphenyl)methyl]-3-(4-methylphenyl)-1-propylthiourea
SMILESCCCN(Cc1ccc(OCC)c(OCC)c1)C(=S)Nc1ccc(C)cc1
InChIInChI=1S/C22H30N2O2S/c1-5-14-24(22(27)23-19-11-8-17(4)9-12-19)16-18-10-13-20(25-6-2)21(15-18)26-7-3/h8-13,15H,5-7,14,16H2,1-4H3,(H,23,27)
InChIKeyMAYIBXDOIHUQJR-UHFFFAOYSA-N
MW386.56 g/mol
LogP5.40
Rot. Bonds9

About 1-[(3,4-diethoxyphenyl)methyl]-3-(4-methylphenyl)-1-propylthiourea

1-[(3,4-diethoxyphenyl)methyl]-3-(4-methylphenyl)-1-propylthiourea (PubChem CID 8684422) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is 1-[(3,4-diethoxyphenyl)methyl]-3-(4-methylphenyl)-1-propylthiourea.

Molecular Properties

Compound Name1-[(3,4-diethoxyphenyl)methyl]-3-(4-methylphenyl)-1-propylthiourea
PubChem CID8684422
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Name1-[(3,4-diethoxyphenyl)methyl]-3-(4-methylphenyl)-1-propylthiourea
SMILESCCCN(Cc1ccc(OCC)c(OCC)c1)C(=S)Nc1ccc(C)cc1
InChIInChI=1S/C22H30N2O2S/c1-5-14-24(22(27)23-19-11-8-17(4)9-12-19)16-18-10-13-20(25-6-2)21(15-18)26-7-3/h8-13,15H,5-7,14,16H2,1-4H3,(H,23,27)
InChIKeyMAYIBXDOIHUQJR-UHFFFAOYSA-N
XLogP5.40
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.40
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

3-(2,3-dimethylphenyl)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1-propylthiourea
CID 8628408
3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea
CID 4983571
4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid
CID 3335152
3-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4691840
3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4089065
3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 3612435
2-[2-ethoxy-4-(methylaminomethyl)phenoxy]-N-(4-methylphenyl)acetamide
CID 19589313
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea
CID 17340919
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4198958
2-[4-[(4-acetamidoanilino)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539076
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111809128
1,1-dibenzyl-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
CID 4135206

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-diethoxyphenyl)methyl]-3-(4-methylphenyl)-1-propylthiourea?
The IUPAC name of 1-[(3,4-diethoxyphenyl)methyl]-3-(4-methylphenyl)-1-propylthiourea (CID 8684422) is 1-[(3,4-diethoxyphenyl)methyl]-3-(4-methylphenyl)-1-propylthiourea.
What is the SMILES notation for 1-[(3,4-diethoxyphenyl)methyl]-3-(4-methylphenyl)-1-propylthiourea?
The canonical SMILES for 1-[(3,4-diethoxyphenyl)methyl]-3-(4-methylphenyl)-1-propylthiourea is CCCN(Cc1ccc(OCC)c(OCC)c1)C(=S)Nc1ccc(C)cc1.
What is the InChIKey of 1-[(3,4-diethoxyphenyl)methyl]-3-(4-methylphenyl)-1-propylthiourea?
The InChIKey is MAYIBXDOIHUQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-5-14-24(22(27)23-19-11-8-17(4)9-12-19)16-18-10-13-20(25-6-2)21(15-18)26-7-3/h8-13,15H,5-7,14,16H2,1-4H3,(H,23,27).
What are the key properties of 1-[(3,4-diethoxyphenyl)methyl]-3-(4-methylphenyl)-1-propylthiourea?
1-[(3,4-diethoxyphenyl)methyl]-3-(4-methylphenyl)-1-propylthiourea has a molecular weight of 386.56 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-diethoxyphenyl)methyl]-3-(4-methylphenyl)-1-propylthiourea is sourced from PubChem (CID 8684422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).