3-methylbut-2-enylthiourea

C6H12N2S — CID 11018998

IUPAC3-methylbut-2-enylthiourea
SMILESCC(C)=CCNC(N)=S
InChIInChI=1S/C6H12N2S/c1-5(2)3-4-8-6(7)9/h3H,4H2,1-2H3,(H3,7,8,9)
InChIKeyLVLLQAJPSFOLER-UHFFFAOYSA-N
MW144.24 g/mol
LogP0.79
Rot. Bonds2

About 3-methylbut-2-enylthiourea

3-methylbut-2-enylthiourea (PubChem CID 11018998) has the molecular formula C6H12N2S and a molecular weight of 144.24 g/mol. Its IUPAC name is 3-methylbut-2-enylthiourea.

Molecular Properties

Compound Name3-methylbut-2-enylthiourea
PubChem CID11018998
Molecular FormulaC6H12N2S
Molecular Weight144.24 g/mol
Exact Mass144.07
IUPAC Name3-methylbut-2-enylthiourea
SMILESCC(C)=CCNC(N)=S
InChIInChI=1S/C6H12N2S/c1-5(2)3-4-8-6(7)9/h3H,4H2,1-2H3,(H3,7,8,9)
InChIKeyLVLLQAJPSFOLER-UHFFFAOYSA-N
XLogP0.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 50.79
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-methylbut-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-methylbut-2-enylthiourea?
The IUPAC name of 3-methylbut-2-enylthiourea (CID 11018998) is 3-methylbut-2-enylthiourea.
What is the SMILES notation for 3-methylbut-2-enylthiourea?
The canonical SMILES for 3-methylbut-2-enylthiourea is CC(C)=CCNC(N)=S.
What is the InChIKey of 3-methylbut-2-enylthiourea?
The InChIKey is LVLLQAJPSFOLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S/c1-5(2)3-4-8-6(7)9/h3H,4H2,1-2H3,(H3,7,8,9).
What are the key properties of 3-methylbut-2-enylthiourea?
3-methylbut-2-enylthiourea has a molecular weight of 144.24 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enylthiourea is sourced from PubChem (CID 11018998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).