1-(1,3-benzodioxol-5-yl)-3-butylthiourea

C12H16N2O2S — CID 8619178

IUPAC1-(1,3-benzodioxol-5-yl)-3-butylthiourea
SMILESCCCCNC(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H16N2O2S/c1-2-3-6-13-12(17)14-9-4-5-10-11(7-9)16-8-15-10/h4-5,7H,2-3,6,8H2,1H3,(H2,13,14,17)
InChIKeyPBJZRECTAZQVJV-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.50
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-butylthiourea

1-(1,3-benzodioxol-5-yl)-3-butylthiourea (PubChem CID 8619178) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-butylthiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-butylthiourea
PubChem CID8619178
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-butylthiourea
SMILESCCCCNC(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H16N2O2S/c1-2-3-6-13-12(17)14-9-4-5-10-11(7-9)16-8-15-10/h4-5,7H,2-3,6,8H2,1H3,(H2,13,14,17)
InChIKeyPBJZRECTAZQVJV-UHFFFAOYSA-N
XLogP2.50
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.50
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-5-yl)-3-hexylurea
CID 4107112
1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672712
1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100630376
1-(1,3-benzodioxol-5-yl)-3-[3-(N-ethyl-4-methylanilino)propyl]thiourea
CID 100738315
1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100615004
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea
CID 2193473
1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea
CID 19650945
1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
CID 47103492
3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea
CID 19653308
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 3220602
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pentanamide
CID 110370595

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-butylthiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-butylthiourea (CID 8619178) is 1-(1,3-benzodioxol-5-yl)-3-butylthiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-butylthiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-butylthiourea is CCCCNC(=S)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-butylthiourea?
The InChIKey is PBJZRECTAZQVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-2-3-6-13-12(17)14-9-4-5-10-11(7-9)16-8-15-10/h4-5,7H,2-3,6,8H2,1H3,(H2,13,14,17).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-butylthiourea?
1-(1,3-benzodioxol-5-yl)-3-butylthiourea has a molecular weight of 252.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-butylthiourea is sourced from PubChem (CID 8619178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).