1-methyl-3-prop-2-enylthiourea

C5H10N2S — CID 5103177

IUPAC1-methyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC
InChIInChI=1S/C5H10N2S/c1-3-4-7-5(8)6-2/h3H,1,4H2,2H3,(H2,6,7,8)
InChIKeyZPGHHDVYSZIYOH-UHFFFAOYSA-N
MW130.22 g/mol
LogP0.27
Rot. Bonds2

About 1-methyl-3-prop-2-enylthiourea

1-methyl-3-prop-2-enylthiourea (PubChem CID 5103177) has the molecular formula C5H10N2S and a molecular weight of 130.22 g/mol. Its IUPAC name is 1-methyl-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-methyl-3-prop-2-enylthiourea
PubChem CID5103177
Molecular FormulaC5H10N2S
Molecular Weight130.22 g/mol
Exact Mass130.06
IUPAC Name1-methyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC
InChIInChI=1S/C5H10N2S/c1-3-4-7-5(8)6-2/h3H,1,4H2,2H3,(H2,6,7,8)
InChIKeyZPGHHDVYSZIYOH-UHFFFAOYSA-N
XLogP0.27
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.22
LogP ≤ 50.27
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 1-methyl-3-prop-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 1-methyl-3-prop-2-enylthiourea?
The IUPAC name of 1-methyl-3-prop-2-enylthiourea (CID 5103177) is 1-methyl-3-prop-2-enylthiourea.
What is the SMILES notation for 1-methyl-3-prop-2-enylthiourea?
The canonical SMILES for 1-methyl-3-prop-2-enylthiourea is C=CCNC(=S)NC.
What is the InChIKey of 1-methyl-3-prop-2-enylthiourea?
The InChIKey is ZPGHHDVYSZIYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2S/c1-3-4-7-5(8)6-2/h3H,1,4H2,2H3,(H2,6,7,8).
What are the key properties of 1-methyl-3-prop-2-enylthiourea?
1-methyl-3-prop-2-enylthiourea has a molecular weight of 130.22 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-prop-2-enylthiourea is sourced from PubChem (CID 5103177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).