1-but-3-en-2-yl-3-methylthiourea

C6H12N2S — CID 55286526

IUPAC1-but-3-en-2-yl-3-methylthiourea
SMILESC=CC(C)NC(=S)NC
InChIInChI=1S/C6H12N2S/c1-4-5(2)8-6(9)7-3/h4-5H,1H2,2-3H3,(H2,7,8,9)
InChIKeyPJSRFDQXRQWPIU-UHFFFAOYSA-N
MW144.24 g/mol
LogP0.65
Rot. Bonds2

About 1-but-3-en-2-yl-3-methylthiourea

1-but-3-en-2-yl-3-methylthiourea (PubChem CID 55286526) has the molecular formula C6H12N2S and a molecular weight of 144.24 g/mol. Its IUPAC name is 1-but-3-en-2-yl-3-methylthiourea.

Molecular Properties

Compound Name1-but-3-en-2-yl-3-methylthiourea
PubChem CID55286526
Molecular FormulaC6H12N2S
Molecular Weight144.24 g/mol
Exact Mass144.07
IUPAC Name1-but-3-en-2-yl-3-methylthiourea
SMILESC=CC(C)NC(=S)NC
InChIInChI=1S/C6H12N2S/c1-4-5(2)8-6(9)7-3/h4-5H,1H2,2-3H3,(H2,7,8,9)
InChIKeyPJSRFDQXRQWPIU-UHFFFAOYSA-N
XLogP0.65
TPSA24.06 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 ≤ 50.65
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-en-2-yl-3-methylthiourea?
The IUPAC name of 1-but-3-en-2-yl-3-methylthiourea (CID 55286526) is 1-but-3-en-2-yl-3-methylthiourea.
What is the SMILES notation for 1-but-3-en-2-yl-3-methylthiourea?
The canonical SMILES for 1-but-3-en-2-yl-3-methylthiourea is C=CC(C)NC(=S)NC.
What is the InChIKey of 1-but-3-en-2-yl-3-methylthiourea?
The InChIKey is PJSRFDQXRQWPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S/c1-4-5(2)8-6(9)7-3/h4-5H,1H2,2-3H3,(H2,7,8,9).
What are the key properties of 1-but-3-en-2-yl-3-methylthiourea?
1-but-3-en-2-yl-3-methylthiourea has a molecular weight of 144.24 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-yl-3-methylthiourea is sourced from PubChem (CID 55286526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).