1-[2-(1,3-benzodioxol-4-yl)ethyl]-3-butylthiourea

C14H20N2O2S — CID 118455543

IUPAC1-[2-(1,3-benzodioxol-4-yl)ethyl]-3-butylthiourea
SMILESCCCCNC(=S)NCCc1cccc2c1OCO2
InChIInChI=1S/C14H20N2O2S/c1-2-3-8-15-14(19)16-9-7-11-5-4-6-12-13(11)18-10-17-12/h4-6H,2-3,7-10H2,1H3,(H2,15,16,19)
InChIKeyJHMMORQWPFUKFA-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.22
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-4-yl)ethyl]-3-butylthiourea

1-[2-(1,3-benzodioxol-4-yl)ethyl]-3-butylthiourea (PubChem CID 118455543) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-4-yl)ethyl]-3-butylthiourea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-4-yl)ethyl]-3-butylthiourea
PubChem CID118455543
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-[2-(1,3-benzodioxol-4-yl)ethyl]-3-butylthiourea
SMILESCCCCNC(=S)NCCc1cccc2c1OCO2
InChIInChI=1S/C14H20N2O2S/c1-2-3-8-15-14(19)16-9-7-11-5-4-6-12-13(11)18-10-17-12/h4-6H,2-3,7-10H2,1H3,(H2,15,16,19)
InChIKeyJHMMORQWPFUKFA-UHFFFAOYSA-N
XLogP2.22
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.22
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-(1,3-benzodioxol-4-ylmethyl)-3-propylthiourea
CID 75416671
2-amino-N-(1,3-benzodioxol-4-ylmethyl)hexanamide
CID 61212479
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea
CID 115570867
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pentan-1-amine
CID 43583339
N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine
CID 114472123
N-(1,3-benzodioxol-4-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720806
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea
CID 8624723
3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155406
propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate
CID 112738825
N-(1,3-benzodioxol-4-ylmethyl)-4-propylaniline
CID 43583678

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-4-yl)ethyl]-3-butylthiourea?
The IUPAC name of 1-[2-(1,3-benzodioxol-4-yl)ethyl]-3-butylthiourea (CID 118455543) is 1-[2-(1,3-benzodioxol-4-yl)ethyl]-3-butylthiourea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-4-yl)ethyl]-3-butylthiourea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-4-yl)ethyl]-3-butylthiourea is CCCCNC(=S)NCCc1cccc2c1OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-4-yl)ethyl]-3-butylthiourea?
The InChIKey is JHMMORQWPFUKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-3-8-15-14(19)16-9-7-11-5-4-6-12-13(11)18-10-17-12/h4-6H,2-3,7-10H2,1H3,(H2,15,16,19).
What are the key properties of 1-[2-(1,3-benzodioxol-4-yl)ethyl]-3-butylthiourea?
1-[2-(1,3-benzodioxol-4-yl)ethyl]-3-butylthiourea has a molecular weight of 280.39 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-4-yl)ethyl]-3-butylthiourea is sourced from PubChem (CID 118455543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).