1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methoxyphenyl)-1-methylthiourea

C18H20N2O3S — CID 2460183

IUPAC1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methoxyphenyl)-1-methylthiourea
SMILESCOc1ccc(NC(=S)N(C)C[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C18H20N2O3S/c1-20(18(24)19-13-7-9-14(21-2)10-8-13)11-15-12-22-16-5-3-4-6-17(16)23-15/h3-10,15H,11-12H2,1-2H3,(H,19,24)/t15-/m0/s1
InChIKeyCFHNVNGRMKJVBV-HNNXBMFYSA-N
MW344.44 g/mol
LogP3.16
Rot. Bonds4

About 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methoxyphenyl)-1-methylthiourea

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methoxyphenyl)-1-methylthiourea (PubChem CID 2460183) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methoxyphenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methoxyphenyl)-1-methylthiourea
PubChem CID2460183
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methoxyphenyl)-1-methylthiourea
SMILESCOc1ccc(NC(=S)N(C)C[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C18H20N2O3S/c1-20(18(24)19-13-7-9-14(21-2)10-8-13)11-15-12-22-16-5-3-4-6-17(16)23-15/h3-10,15H,11-12H2,1-2H3,(H,19,24)/t15-/m0/s1
InChIKeyCFHNVNGRMKJVBV-HNNXBMFYSA-N
XLogP3.16
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methoxyphenyl)-1-methylthiourea 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-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea
CID 7945022
2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 8817257
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-phenylthiourea
CID 934671
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-phenoxyphenyl)-1-propylthiourea
CID 41071633
2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 8817215
3-(4-chlorophenyl)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
CID 8789132
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-(2-phenylethyl)thiourea
CID 8787450
3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
CID 43064611
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(4-methoxyphenyl)sulfamoyl]-N,2-dimethylbenzamide
CID 55347530
N-[bis(4-methoxyphenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 55387510
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8749780
3-[4-(difluoromethylsulfanyl)phenyl]-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethylthiourea
CID 8682979

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methoxyphenyl)-1-methylthiourea?
The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methoxyphenyl)-1-methylthiourea (CID 2460183) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methoxyphenyl)-1-methylthiourea.
What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methoxyphenyl)-1-methylthiourea?
The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methoxyphenyl)-1-methylthiourea is COc1ccc(NC(=S)N(C)C[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methoxyphenyl)-1-methylthiourea?
The InChIKey is CFHNVNGRMKJVBV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-20(18(24)19-13-7-9-14(21-2)10-8-13)11-15-12-22-16-5-3-4-6-17(16)23-15/h3-10,15H,11-12H2,1-2H3,(H,19,24)/t15-/m0/s1.
What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methoxyphenyl)-1-methylthiourea?
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methoxyphenyl)-1-methylthiourea has a molecular weight of 344.44 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methoxyphenyl)-1-methylthiourea is sourced from PubChem (CID 2460183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).