(1E)-1-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-3-methylthiourea

C8H13N5S — CID 54600582

IUPAC(1E)-1-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-3-methylthiourea
SMILESCNC(=S)/N=C(\N)n1nc(C)cc1C
InChIInChI=1S/C8H13N5S/c1-5-4-6(2)13(12-5)7(9)11-8(14)10-3/h4H,1-3H3,(H3,9,10,11,14)
InChIKeyZJRDROZRASXMNK-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.17
Rot. Bonds

About (1E)-1-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-3-methylthiourea

(1E)-1-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-3-methylthiourea (PubChem CID 54600582) has the molecular formula C8H13N5S and a molecular weight of 211.29 g/mol. Its IUPAC name is (1E)-1-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-3-methylthiourea.

Molecular Properties

Compound Name(1E)-1-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-3-methylthiourea
PubChem CID54600582
Molecular FormulaC8H13N5S
Molecular Weight211.29 g/mol
Exact Mass211.09
IUPAC Name(1E)-1-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-3-methylthiourea
SMILESCNC(=S)/N=C(\N)n1nc(C)cc1C
InChIInChI=1S/C8H13N5S/c1-5-4-6(2)13(12-5)7(9)11-8(14)10-3/h4H,1-3H3,(H3,9,10,11,14)
InChIKeyZJRDROZRASXMNK-UHFFFAOYSA-N
XLogP0.17
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (1E)-1-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-3-methylthiourea 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 (1E)-1-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-3-methylthiourea?
The IUPAC name of (1E)-1-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-3-methylthiourea (CID 54600582) is (1E)-1-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-3-methylthiourea.
What is the SMILES notation for (1E)-1-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-3-methylthiourea?
The canonical SMILES for (1E)-1-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-3-methylthiourea is CNC(=S)/N=C(\N)n1nc(C)cc1C.
What is the InChIKey of (1E)-1-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-3-methylthiourea?
The InChIKey is ZJRDROZRASXMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5S/c1-5-4-6(2)13(12-5)7(9)11-8(14)10-3/h4H,1-3H3,(H3,9,10,11,14).
What are the key properties of (1E)-1-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-3-methylthiourea?
(1E)-1-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-3-methylthiourea has a molecular weight of 211.29 g/mol, XLogP of 0.17, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino-(3,5-dimethylpyrazol-1-yl)methylidene]-3-methylthiourea is sourced from PubChem (CID 54600582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).