3-ethyl-1,1-dimethylthiourea

C5H12N2S — CID 3034261

IUPAC3-ethyl-1,1-dimethylthiourea
SMILESCCNC(=S)N(C)C
InChIInChI=1S/C5H12N2S/c1-4-6-5(8)7(2)3/h4H2,1-3H3,(H,6,8)
InChIKeyVKFXRBZSVGYYSA-UHFFFAOYSA-N
MW132.23 g/mol
LogP0.44
Rot. Bonds1

About 3-ethyl-1,1-dimethylthiourea

3-ethyl-1,1-dimethylthiourea (PubChem CID 3034261) has the molecular formula C5H12N2S and a molecular weight of 132.23 g/mol. Its IUPAC name is 3-ethyl-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-ethyl-1,1-dimethylthiourea
PubChem CID3034261
Molecular FormulaC5H12N2S
Molecular Weight132.23 g/mol
Exact Mass132.07
IUPAC Name3-ethyl-1,1-dimethylthiourea
SMILESCCNC(=S)N(C)C
InChIInChI=1S/C5H12N2S/c1-4-6-5(8)7(2)3/h4H2,1-3H3,(H,6,8)
InChIKeyVKFXRBZSVGYYSA-UHFFFAOYSA-N
XLogP0.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 50.44
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 3-ethyl-1,1-dimethylthiourea?
The IUPAC name of 3-ethyl-1,1-dimethylthiourea (CID 3034261) is 3-ethyl-1,1-dimethylthiourea.
What is the SMILES notation for 3-ethyl-1,1-dimethylthiourea?
The canonical SMILES for 3-ethyl-1,1-dimethylthiourea is CCNC(=S)N(C)C.
What is the InChIKey of 3-ethyl-1,1-dimethylthiourea?
The InChIKey is VKFXRBZSVGYYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2S/c1-4-6-5(8)7(2)3/h4H2,1-3H3,(H,6,8).
What are the key properties of 3-ethyl-1,1-dimethylthiourea?
3-ethyl-1,1-dimethylthiourea has a molecular weight of 132.23 g/mol, XLogP of 0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,1-dimethylthiourea is sourced from PubChem (CID 3034261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).