1-[(4-methoxyphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]thiourea

C20H25N3O5S — CID 9086023

IUPAC1-[(4-methoxyphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)Cc2ccc(OC)c(OC)c2OC)cc1
InChIInChI=1S/C20H25N3O5S/c1-25-15-8-5-13(6-9-15)12-21-20(29)23-22-17(24)11-14-7-10-16(26-2)19(28-4)18(14)27-3/h5-10H,11-12H2,1-4H3,(H,22,24)(H2,21,23,29)
InChIKeyNXUCOTWFISQNQA-UHFFFAOYSA-N
MW419.50 g/mol
LogP1.96
Rot. Bonds8

About 1-[(4-methoxyphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]thiourea

1-[(4-methoxyphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]thiourea (PubChem CID 9086023) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]thiourea
PubChem CID9086023
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)Cc2ccc(OC)c(OC)c2OC)cc1
InChIInChI=1S/C20H25N3O5S/c1-25-15-8-5-13(6-9-15)12-21-20(29)23-22-17(24)11-14-7-10-16(26-2)19(28-4)18(14)27-3/h5-10H,11-12H2,1-4H3,(H,22,24)(H2,21,23,29)
InChIKeyNXUCOTWFISQNQA-UHFFFAOYSA-N
XLogP1.96
TPSA90.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(4-methoxyphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2-(2-methoxyphenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8654807
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 8533572
1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9478881
1-benzyl-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]thiourea
CID 34948341
N-[(4-methoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7772407
1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetyl]amino]thiourea
CID 8565122
5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide
CID 17094632
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
CID 8654299
N-[(4-phenylmethoxyphenyl)methyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 55871682
1-[[4-(methoxymethyl)benzoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8637730
2-(4-methoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]acetamide
CID 46762020
N-[(3,5-dimethoxyphenyl)methyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 55870487

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]thiourea (CID 9086023) is 1-[(4-methoxyphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]thiourea is COc1ccc(CNC(=S)NNC(=O)Cc2ccc(OC)c(OC)c2OC)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]thiourea?
The InChIKey is NXUCOTWFISQNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-25-15-8-5-13(6-9-15)12-21-20(29)23-22-17(24)11-14-7-10-16(26-2)19(28-4)18(14)27-3/h5-10H,11-12H2,1-4H3,(H,22,24)(H2,21,23,29).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]thiourea?
1-[(4-methoxyphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]thiourea has a molecular weight of 419.50 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]thiourea is sourced from PubChem (CID 9086023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).