1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)thiourea

C18H20N2O5S — CID 2826098

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)Nc2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C18H20N2O5S/c1-21-15-9-12(10-16(22-2)17(15)23-3)20-18(26)19-11-4-5-13-14(8-11)25-7-6-24-13/h4-5,8-10H,6-7H2,1-3H3,(H2,19,20,26)
InChIKeyDMWVHVIOMCJRDM-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.29
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)thiourea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)thiourea (PubChem CID 2826098) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)thiourea
PubChem CID2826098
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)Nc2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C18H20N2O5S/c1-21-15-9-12(10-16(22-2)17(15)23-3)20-18(26)19-11-4-5-13-14(8-11)25-7-6-24-13/h4-5,8-10H,6-7H2,1-3H3,(H2,19,20,26)
InChIKeyDMWVHVIOMCJRDM-UHFFFAOYSA-N
XLogP3.29
TPSA70.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylthiourea
CID 2731591
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-hydroxyethyl)thiourea
CID 2731592
1-(2,3-Dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methoxyphenyl)-1-methylthiourea
CID 4838964
1-(3-Chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 20411474
1-(4-Bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 20411478
[3-[5-[4-(Diethylamino)phenoxy]pentoxy]phenyl]thiourea
CID 24798089
[3-[5-[4-(1-Piperidyl)phenoxy]pentoxy]phenyl]thiourea
CID 24798091
[3-(5-Phenoxypentoxy)phenyl]thiourea
CID 24798542
[3-[5-(3-Phenoxyphenoxy)pentoxy]phenyl]thiourea
CID 44573673
[4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbamoylamino)phenyl] sulfamate
CID 70696645
(2,3-Dihydro-1,4-benzodioxin-6-yl)thiourea
CID 2765756
N-(3,4,5-Trimethoxyphenyl)thiourea
CID 2760811

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)thiourea (CID 2826098) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)thiourea is COc1cc(NC(=S)Nc2ccc3c(c2)OCCO3)cc(OC)c1OC.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The InChIKey is DMWVHVIOMCJRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-21-15-9-12(10-16(22-2)17(15)23-3)20-18(26)19-11-4-5-13-14(8-11)25-7-6-24-13/h4-5,8-10H,6-7H2,1-3H3,(H2,19,20,26).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)thiourea has a molecular weight of 376.43 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)thiourea is sourced from PubChem (CID 2826098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).