1,1,3-triethylthiourea

C7H16N2S — CID 3589091

IUPAC1,1,3-triethylthiourea
SMILESCCNC(=S)N(CC)CC
InChIInChI=1S/C7H16N2S/c1-4-8-7(10)9(5-2)6-3/h4-6H2,1-3H3,(H,8,10)
InChIKeyHXMRAWVFMYZQMG-UHFFFAOYSA-N
MW160.29 g/mol
LogP1.22
Rot. Bonds3

About 1,1,3-triethylthiourea

1,1,3-triethylthiourea (PubChem CID 3589091) has the molecular formula C7H16N2S and a molecular weight of 160.29 g/mol. Its IUPAC name is 1,1,3-triethylthiourea.

Molecular Properties

Compound Name1,1,3-triethylthiourea
PubChem CID3589091
Molecular FormulaC7H16N2S
Molecular Weight160.29 g/mol
Exact Mass160.10
IUPAC Name1,1,3-triethylthiourea
SMILESCCNC(=S)N(CC)CC
InChIInChI=1S/C7H16N2S/c1-4-8-7(10)9(5-2)6-3/h4-6H2,1-3H3,(H,8,10)
InChIKeyHXMRAWVFMYZQMG-UHFFFAOYSA-N
XLogP1.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.29
LogP ≤ 51.22
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 1,1,3-triethylthiourea?
The IUPAC name of 1,1,3-triethylthiourea (CID 3589091) is 1,1,3-triethylthiourea.
What is the SMILES notation for 1,1,3-triethylthiourea?
The canonical SMILES for 1,1,3-triethylthiourea is CCNC(=S)N(CC)CC.
What is the InChIKey of 1,1,3-triethylthiourea?
The InChIKey is HXMRAWVFMYZQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S/c1-4-8-7(10)9(5-2)6-3/h4-6H2,1-3H3,(H,8,10).
What are the key properties of 1,1,3-triethylthiourea?
1,1,3-triethylthiourea has a molecular weight of 160.29 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-triethylthiourea is sourced from PubChem (CID 3589091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).