1,3-diethylthiourea

C5H12N2S — CID 2735009

IUPAC1,3-diethylthiourea
SMILESCCNC(=S)NCC
InChIInChI=1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)
InChIKeyFLVIGYVXZHLUHP-UHFFFAOYSA-N
MW132.23 g/mol
LogP0.49
Rot. Bonds2

About 1,3-diethylthiourea

1,3-diethylthiourea (PubChem CID 2735009) has the molecular formula C5H12N2S and a molecular weight of 132.23 g/mol. Its IUPAC name is 1,3-diethylthiourea.

Molecular Properties

Compound Name1,3-diethylthiourea
PubChem CID2735009
Molecular FormulaC5H12N2S
Molecular Weight132.23 g/mol
Exact Mass132.07
IUPAC Name1,3-diethylthiourea
SMILESCCNC(=S)NCC
InChIInChI=1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)
InChIKeyFLVIGYVXZHLUHP-UHFFFAOYSA-N
XLogP0.49
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 50.49
H-Bond Donors ≤ 52
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 1,3-diethylthiourea?
The IUPAC name of 1,3-diethylthiourea (CID 2735009) is 1,3-diethylthiourea.
What is the SMILES notation for 1,3-diethylthiourea?
The canonical SMILES for 1,3-diethylthiourea is CCNC(=S)NCC.
What is the InChIKey of 1,3-diethylthiourea?
The InChIKey is FLVIGYVXZHLUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8).
What are the key properties of 1,3-diethylthiourea?
1,3-diethylthiourea has a molecular weight of 132.23 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethylthiourea is sourced from PubChem (CID 2735009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).