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

C18H20N2O2S — CID 7944357

IUPAC1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC[C@H]2COc3ccccc3O2)cc1C
InChIInChI=1S/C18H20N2O2S/c1-12-7-8-14(9-13(12)2)20-18(23)19-10-15-11-21-16-5-3-4-6-17(16)22-15/h3-9,15H,10-11H2,1-2H3,(H2,19,20,23)/t15-/m0/s1
InChIKeyPCIAYZZDMANGDA-HNNXBMFYSA-N
MW328.44 g/mol
LogP3.43
Rot. Bonds3

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

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)thiourea (PubChem CID 7944357) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)thiourea
PubChem CID7944357
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC[C@H]2COc3ccccc3O2)cc1C
InChIInChI=1S/C18H20N2O2S/c1-12-7-8-14(9-13(12)2)20-18(23)19-10-15-11-21-16-5-3-4-6-17(16)22-15/h3-9,15H,10-11H2,1-2H3,(H2,19,20,23)/t15-/m0/s1
InChIKeyPCIAYZZDMANGDA-HNNXBMFYSA-N
XLogP3.43
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea
CID 55433827
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea
CID 7945022
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dimethylphenyl)thiourea
CID 8660442
1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea
CID 4838392
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluorophenyl)thiourea
CID 8000456
1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea
CID 7944367
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioylamino)propanoic acid
CID 127055437
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8749780
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethylbenzamide
CID 51166808
N-(4-acetamido-3-methylphenyl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propanamide
CID 27378887

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)thiourea (CID 7944357) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)NC[C@H]2COc3ccccc3O2)cc1C.
What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)thiourea?
The InChIKey is PCIAYZZDMANGDA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-12-7-8-14(9-13(12)2)20-18(23)19-10-15-11-21-16-5-3-4-6-17(16)22-15/h3-9,15H,10-11H2,1-2H3,(H2,19,20,23)/t15-/m0/s1.
What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)thiourea?
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)thiourea has a molecular weight of 328.44 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 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)thiourea is sourced from PubChem (CID 7944357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).