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

C19H22N2O2S — CID 7945022

IUPAC1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea
SMILESCc1ccc(NC(=S)N(C)C[C@H]2COc3ccccc3O2)cc1C
InChIInChI=1S/C19H22N2O2S/c1-13-8-9-15(10-14(13)2)20-19(24)21(3)11-16-12-22-17-6-4-5-7-18(17)23-16/h4-10,16H,11-12H2,1-3H3,(H,20,24)/t16-/m0/s1
InChIKeyAIFBWBDEJVXGGV-INIZCTEOSA-N
MW342.46 g/mol
LogP3.77
Rot. Bonds3

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

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea (PubChem CID 7945022) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea
PubChem CID7945022
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea
SMILESCc1ccc(NC(=S)N(C)C[C@H]2COc3ccccc3O2)cc1C
InChIInChI=1S/C19H22N2O2S/c1-13-8-9-15(10-14(13)2)20-19(24)21(3)11-16-12-22-17-6-4-5-7-18(17)23-16/h4-10,16H,11-12H2,1-3H3,(H,20,24)/t16-/m0/s1
InChIKeyAIFBWBDEJVXGGV-INIZCTEOSA-N
XLogP3.77
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,4-dimethylphenyl)-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-(4-methoxyphenyl)-1-methylthiourea
CID 2460183
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 7944357
3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
CID 8789170
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-(2-phenylethyl)thiourea
CID 8787450
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-(3-methylphenyl)urea
CID 51179251
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-phenylthiourea
CID 934671
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
2-chloro-N-cyclopropyl-5-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]benzamide
CID 55836454
3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
CID 43064611
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]-3-(4-phenoxyphenyl)-1-propylthiourea
CID 41071633
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxy-N,4-dimethylbenzamide
CID 51230534

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea?
The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea (CID 7945022) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea.
What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea?
The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea is Cc1ccc(NC(=S)N(C)C[C@H]2COc3ccccc3O2)cc1C.
What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea?
The InChIKey is AIFBWBDEJVXGGV-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-13-8-9-15(10-14(13)2)20-19(24)21(3)11-16-12-22-17-6-4-5-7-18(17)23-16/h4-10,16H,11-12H2,1-3H3,(H,20,24)/t16-/m0/s1.
What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea?
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea has a molecular weight of 342.46 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea is sourced from PubChem (CID 7945022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).