1,1-diethylthiourea

C5H12N2S — CID 854389

IUPAC1,1-diethylthiourea
SMILESCCN(CC)C(N)=S
InChIInChI=1S/C5H12N2S/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3,(H2,6,8)
InChIKeyCNLHIRFQKMVKPX-UHFFFAOYSA-N
MW132.23 g/mol
LogP0.57
Rot. Bonds2

About 1,1-diethylthiourea

1,1-diethylthiourea (PubChem CID 854389) has the molecular formula C5H12N2S and a molecular weight of 132.23 g/mol. Its IUPAC name is 1,1-diethylthiourea.

Molecular Properties

Compound Name1,1-diethylthiourea
PubChem CID854389
Molecular FormulaC5H12N2S
Molecular Weight132.23 g/mol
Exact Mass132.07
IUPAC Name1,1-diethylthiourea
SMILESCCN(CC)C(N)=S
InChIInChI=1S/C5H12N2S/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3,(H2,6,8)
InChIKeyCNLHIRFQKMVKPX-UHFFFAOYSA-N
XLogP0.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethylthiourea?
The IUPAC name of 1,1-diethylthiourea (CID 854389) is 1,1-diethylthiourea.
What is the SMILES notation for 1,1-diethylthiourea?
The canonical SMILES for 1,1-diethylthiourea is CCN(CC)C(N)=S.
What is the InChIKey of 1,1-diethylthiourea?
The InChIKey is CNLHIRFQKMVKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2S/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3,(H2,6,8).
What are the key properties of 1,1-diethylthiourea?
1,1-diethylthiourea has a molecular weight of 132.23 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethylthiourea is sourced from PubChem (CID 854389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).