3-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-1-propylthiourea

C14H20N2O3S — CID 3843614

IUPAC3-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-1-propylthiourea
SMILESCCCN(CCOC)C(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H20N2O3S/c1-3-6-16(7-8-17-2)14(20)15-11-4-5-12-13(9-11)19-10-18-12/h4-5,9H,3,6-8,10H2,1-2H3,(H,15,20)
InChIKeyKDNPSZSWWMLCOO-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.47
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-1-propylthiourea

3-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-1-propylthiourea (PubChem CID 3843614) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-1-propylthiourea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-1-propylthiourea
PubChem CID3843614
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-1-propylthiourea
SMILESCCCN(CCOC)C(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H20N2O3S/c1-3-6-16(7-8-17-2)14(20)15-11-4-5-12-13(9-11)19-10-18-12/h4-5,9H,3,6-8,10H2,1-2H3,(H,15,20)
InChIKeyKDNPSZSWWMLCOO-UHFFFAOYSA-N
XLogP2.47
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.47
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

3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea
CID 19653308
3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methoxyethyl)urea
CID 51324616
3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea
CID 19653231
3-(1,3-benzodioxol-5-yl)-1-butyl-1-propylurea
CID 108893738
N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N',N'-dipropylpropanediamide
CID 108966915
3-(1,3-benzodioxol-5-yl)-1-(cyclopropylmethyl)-1-propylurea
CID 47022406
N-(1,3-benzodioxol-5-yl)-2-(dipropylamino)acetamide
CID 34599368
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
3-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-1-(2-methoxyethyl)thiourea
CID 7944636
N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylcarbamoyl(2-methoxyethyl)amino]methyl]benzamide
CID 58001118
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
CID 47135837

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-1-propylthiourea?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-1-propylthiourea (CID 3843614) is 3-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-1-propylthiourea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-1-propylthiourea?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-1-propylthiourea is CCCN(CCOC)C(=S)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-1-propylthiourea?
The InChIKey is KDNPSZSWWMLCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-3-6-16(7-8-17-2)14(20)15-11-4-5-12-13(9-11)19-10-18-12/h4-5,9H,3,6-8,10H2,1-2H3,(H,15,20).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-1-propylthiourea?
3-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-1-propylthiourea has a molecular weight of 296.39 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-1-propylthiourea is sourced from PubChem (CID 3843614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).