1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methoxyphenyl)-1-methylthiourea

C18H20N2O3S — CID 4838964

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methoxyphenyl)-1-methylthiourea
SMILESCOc1ccc(NC(=S)N(C)CC2COc3ccccc3O2)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)
InChIKeyCFHNVNGRMKJVBV-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.16
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methoxyphenyl)-1-methylthiourea

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methoxyphenyl)-1-methylthiourea (PubChem CID 4838964) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methoxyphenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methoxyphenyl)-1-methylthiourea
PubChem CID4838964
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methoxyphenyl)-1-methylthiourea
SMILESCOc1ccc(NC(=S)N(C)CC2COc3ccccc3O2)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)
InChIKeyCFHNVNGRMKJVBV-UHFFFAOYSA-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'}

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Related Compounds

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CID 3002003
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CID 950802
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CID 738882
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CID 771647
CID 771647
CID 3002005
CID 3002005
CID 10741057
CID 10741057
CID 10834528
CID 10834528
CID 749205
CID 749205
CID 2731591
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CID 2731592
CID 2731592

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methoxyphenyl)-1-methylthiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methoxyphenyl)-1-methylthiourea (CID 4838964) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methoxyphenyl)-1-methylthiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methoxyphenyl)-1-methylthiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methoxyphenyl)-1-methylthiourea is COc1ccc(NC(=S)N(C)CC2COc3ccccc3O2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methoxyphenyl)-1-methylthiourea?
The InChIKey is CFHNVNGRMKJVBV-UHFFFAOYSA-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).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methoxyphenyl)-1-methylthiourea?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methoxyphenyl)-1-methylthiourea is sourced from PubChem (CID 4838964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).