1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea

C14H20N2O3S — CID 8618814

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H20N2O3S/c1-2-17-7-3-6-15-14(20)16-9-11-4-5-12-13(8-11)19-10-18-12/h4-5,8H,2-3,6-7,9-10H2,1H3,(H2,15,16,20)
InChIKeyKPCHYFJCBUUYGG-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.81
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea (PubChem CID 8618814) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea
PubChem CID8618814
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H20N2O3S/c1-2-17-7-3-6-15-14(20)16-9-11-4-5-12-13(8-11)19-10-18-12/h4-5,8H,2-3,6-7,9-10H2,1H3,(H2,15,16,20)
InChIKeyKPCHYFJCBUUYGG-UHFFFAOYSA-N
XLogP1.81
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea
CID 8624723
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224355
1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113228028
3-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)propyl-benzyl-methylazanium
CID 9284259
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)guanidine
CID 116511199
5-(2-ethoxyethyl)-1,3-benzodioxole
CID 122402641
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine
CID 111843704
1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea
CID 113224031
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea
CID 2193473

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea (CID 8618814) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea?
The InChIKey is KPCHYFJCBUUYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-2-17-7-3-6-15-14(20)16-9-11-4-5-12-13(8-11)19-10-18-12/h4-5,8H,2-3,6-7,9-10H2,1H3,(H2,15,16,20).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea has a molecular weight of 296.39 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 8618814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).