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

C15H22N2O2S — CID 115570867

IUPAC1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea
SMILESCCCCNC(=S)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H22N2O2S/c1-2-3-7-16-15(20)17-8-6-12-4-5-13-14(11-12)19-10-9-18-13/h4-5,11H,2-3,6-10H2,1H3,(H2,16,17,20)
InChIKeyJAFIIFZCKJJYPJ-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.26
Rot. Bonds6

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

1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea (PubChem CID 115570867) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea
PubChem CID115570867
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea
SMILESCCCCNC(=S)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H22N2O2S/c1-2-3-7-16-15(20)17-8-6-12-4-5-13-14(11-12)19-10-9-18-13/h4-5,11H,2-3,6-10H2,1H3,(H2,16,17,20)
InChIKeyJAFIIFZCKJJYPJ-UHFFFAOYSA-N
XLogP2.26
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea
CID 8768401
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea
CID 8624723
1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111158988
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
1-[2-(3,4-dichlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 5224260
1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide
CID 115172455
N-(2-butoxyethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 61483321
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(methylamino)acetamide
CID 24694943
14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 102066946
17-hexyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 12543485

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea?
The IUPAC name of 1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea (CID 115570867) is 1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea.
What is the SMILES notation for 1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea?
The canonical SMILES for 1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea is CCCCNC(=S)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea?
The InChIKey is JAFIIFZCKJJYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-2-3-7-16-15(20)17-8-6-12-4-5-13-14(11-12)19-10-9-18-13/h4-5,11H,2-3,6-10H2,1H3,(H2,16,17,20).
What are the key properties of 1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea?
1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea has a molecular weight of 294.42 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea is sourced from PubChem (CID 115570867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).