3,3-diethoxypropylthiourea

C8H18N2O2S — CID 59818330

IUPAC3,3-diethoxypropylthiourea
SMILESCCOC(CCNC(N)=S)OCC
InChIInChI=1S/C8H18N2O2S/c1-3-11-7(12-4-2)5-6-10-8(9)13/h7H,3-6H2,1-2H3,(H3,9,10,13)
InChIKeyLJIXFYATLJCYHR-UHFFFAOYSA-N
MW206.31 g/mol
LogP0.61
Rot. Bonds7

About 3,3-diethoxypropylthiourea

3,3-diethoxypropylthiourea (PubChem CID 59818330) has the molecular formula C8H18N2O2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 3,3-diethoxypropylthiourea.

Molecular Properties

Compound Name3,3-diethoxypropylthiourea
PubChem CID59818330
Molecular FormulaC8H18N2O2S
Molecular Weight206.31 g/mol
Exact Mass206.11
IUPAC Name3,3-diethoxypropylthiourea
SMILESCCOC(CCNC(N)=S)OCC
InChIInChI=1S/C8H18N2O2S/c1-3-11-7(12-4-2)5-6-10-8(9)13/h7H,3-6H2,1-2H3,(H3,9,10,13)
InChIKeyLJIXFYATLJCYHR-UHFFFAOYSA-N
XLogP0.61
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxypropylthiourea?
The IUPAC name of 3,3-diethoxypropylthiourea (CID 59818330) is 3,3-diethoxypropylthiourea.
What is the SMILES notation for 3,3-diethoxypropylthiourea?
The canonical SMILES for 3,3-diethoxypropylthiourea is CCOC(CCNC(N)=S)OCC.
What is the InChIKey of 3,3-diethoxypropylthiourea?
The InChIKey is LJIXFYATLJCYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S/c1-3-11-7(12-4-2)5-6-10-8(9)13/h7H,3-6H2,1-2H3,(H3,9,10,13).
What are the key properties of 3,3-diethoxypropylthiourea?
3,3-diethoxypropylthiourea has a molecular weight of 206.31 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxypropylthiourea is sourced from PubChem (CID 59818330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).