1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea

C13H19N7OS — CID 3461296

IUPAC1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea
SMILESCc1cnn(C(C)C(=O)NNC(=S)Nc2cn(C)nc2C)c1
InChIInChI=1S/C13H19N7OS/c1-8-5-14-20(6-8)10(3)12(21)16-17-13(22)15-11-7-19(4)18-9(11)2/h5-7,10H,1-4H3,(H,16,21)(H2,15,17,22)
InChIKeyVJWHLSMFRUREEO-UHFFFAOYSA-N
MW321.41 g/mol
LogP0.81
Rot. Bonds3

About 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea

1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea (PubChem CID 3461296) has the molecular formula C13H19N7OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea
PubChem CID3461296
Molecular FormulaC13H19N7OS
Molecular Weight321.41 g/mol
Exact Mass321.14
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea
SMILESCc1cnn(C(C)C(=O)NNC(=S)Nc2cn(C)nc2C)c1
InChIInChI=1S/C13H19N7OS/c1-8-5-14-20(6-8)10(3)12(21)16-17-13(22)15-11-7-19(4)18-9(11)2/h5-7,10H,1-4H3,(H,16,21)(H2,15,17,22)
InChIKeyVJWHLSMFRUREEO-UHFFFAOYSA-N
XLogP0.81
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea 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-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea (CID 3461296) is 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea is Cc1cnn(C(C)C(=O)NNC(=S)Nc2cn(C)nc2C)c1.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
The InChIKey is VJWHLSMFRUREEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7OS/c1-8-5-14-20(6-8)10(3)12(21)16-17-13(22)15-11-7-19(4)18-9(11)2/h5-7,10H,1-4H3,(H,16,21)(H2,15,17,22).
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea has a molecular weight of 321.41 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea is sourced from PubChem (CID 3461296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).