3-ethylpent-2-enylthiourea

C8H16N2S — CID 87751961

IUPAC3-ethylpent-2-enylthiourea
SMILESCCC(=CCNC(N)=S)CC
InChIInChI=1S/C8H16N2S/c1-3-7(4-2)5-6-10-8(9)11/h5H,3-4,6H2,1-2H3,(H3,9,10,11)
InChIKeyHDJPNHWYAHSGJY-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.57
Rot. Bonds4

About 3-ethylpent-2-enylthiourea

3-ethylpent-2-enylthiourea (PubChem CID 87751961) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 3-ethylpent-2-enylthiourea.

Molecular Properties

Compound Name3-ethylpent-2-enylthiourea
PubChem CID87751961
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name3-ethylpent-2-enylthiourea
SMILESCCC(=CCNC(N)=S)CC
InChIInChI=1S/C8H16N2S/c1-3-7(4-2)5-6-10-8(9)11/h5H,3-4,6H2,1-2H3,(H3,9,10,11)
InChIKeyHDJPNHWYAHSGJY-UHFFFAOYSA-N
XLogP1.57
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethylpent-2-enylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethylpent-2-enylthiourea?
The IUPAC name of 3-ethylpent-2-enylthiourea (CID 87751961) is 3-ethylpent-2-enylthiourea.
What is the SMILES notation for 3-ethylpent-2-enylthiourea?
The canonical SMILES for 3-ethylpent-2-enylthiourea is CCC(=CCNC(N)=S)CC.
What is the InChIKey of 3-ethylpent-2-enylthiourea?
The InChIKey is HDJPNHWYAHSGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-3-7(4-2)5-6-10-8(9)11/h5H,3-4,6H2,1-2H3,(H3,9,10,11).
What are the key properties of 3-ethylpent-2-enylthiourea?
3-ethylpent-2-enylthiourea has a molecular weight of 172.30 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpent-2-enylthiourea is sourced from PubChem (CID 87751961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).