1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,3-dimethylphenyl)thiourea

C19H22N2O2S — CID 2508573

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCCc2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C19H22N2O2S/c1-13-4-3-5-16(14(13)2)21-19(24)20-9-8-15-6-7-17-18(12-15)23-11-10-22-17/h3-7,12H,8-11H2,1-2H3,(H2,20,21,24)
InChIKeyIVMYVAWIWOCGTR-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.60
Rot. Bonds4

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,3-dimethylphenyl)thiourea

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 2508573) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,3-dimethylphenyl)thiourea
PubChem CID2508573
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCCc2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C19H22N2O2S/c1-13-4-3-5-16(14(13)2)21-19(24)20-9-8-15-6-7-17-18(12-15)23-11-10-22-17/h3-7,12H,8-11H2,1-2H3,(H2,20,21,24)
InChIKeyIVMYVAWIWOCGTR-UHFFFAOYSA-N
XLogP3.60
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,3-dimethylphenyl)thiourea (CID 2508573) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,3-dimethylphenyl)thiourea is Cc1cccc(NC(=S)NCCc2ccc3c(c2)OCCO3)c1C.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is IVMYVAWIWOCGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-13-4-3-5-16(14(13)2)21-19(24)20-9-8-15-6-7-17-18(12-15)23-11-10-22-17/h3-7,12H,8-11H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,3-dimethylphenyl)thiourea?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 342.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 2508573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).