methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate

C10H16N4O2S — CID 63756872

IUPACmethyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate
SMILESCOC(=O)CCNc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C10H16N4O2S/c1-6-8(9(11)17)10(14(2)13-6)12-5-4-7(15)16-3/h12H,4-5H2,1-3H3,(H2,11,17)
InChIKeySIZVQFZLWQXBAU-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.34
Rot. Bonds5

About methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate

methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate (PubChem CID 63756872) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate
PubChem CID63756872
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Namemethyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate
SMILESCOC(=O)CCNc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C10H16N4O2S/c1-6-8(9(11)17)10(14(2)13-6)12-5-4-7(15)16-3/h12H,4-5H2,1-3H3,(H2,11,17)
InChIKeySIZVQFZLWQXBAU-UHFFFAOYSA-N
XLogP0.34
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate 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 methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate?
The IUPAC name of methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate (CID 63756872) is methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate is COC(=O)CCNc1c(C(N)=S)c(C)nn1C.
What is the InChIKey of methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate?
The InChIKey is SIZVQFZLWQXBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-6-8(9(11)17)10(14(2)13-6)12-5-4-7(15)16-3/h12H,4-5H2,1-3H3,(H2,11,17).
What are the key properties of methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate?
methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate has a molecular weight of 256.33 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate is sourced from PubChem (CID 63756872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).