3-(2-cyano-3-iminoprop-2-enethioyl)-1,1-dimethylurea

C7H8N4OS — CID 176526850

IUPAC3-(2-cyano-3-iminoprop-2-enethioyl)-1,1-dimethylurea
SMILESCN(C)C(=O)NC(=S)C(=C=N)C#N
InChIInChI=1S/C7H8N4OS/c1-11(2)7(12)10-6(13)5(3-8)4-9/h8H,1-2H3,(H,10,12,13)
InChIKeyVKKCQBUCZJBVJX-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.28
Rot. Bonds1

About 3-(2-cyano-3-iminoprop-2-enethioyl)-1,1-dimethylurea

3-(2-cyano-3-iminoprop-2-enethioyl)-1,1-dimethylurea (PubChem CID 176526850) has the molecular formula C7H8N4OS and a molecular weight of 196.23 g/mol. Its IUPAC name is 3-(2-cyano-3-iminoprop-2-enethioyl)-1,1-dimethylurea.

Molecular Properties

Compound Name3-(2-cyano-3-iminoprop-2-enethioyl)-1,1-dimethylurea
PubChem CID176526850
Molecular FormulaC7H8N4OS
Molecular Weight196.23 g/mol
Exact Mass196.04
IUPAC Name3-(2-cyano-3-iminoprop-2-enethioyl)-1,1-dimethylurea
SMILESCN(C)C(=O)NC(=S)C(=C=N)C#N
InChIInChI=1S/C7H8N4OS/c1-11(2)7(12)10-6(13)5(3-8)4-9/h8H,1-2H3,(H,10,12,13)
InChIKeyVKKCQBUCZJBVJX-UHFFFAOYSA-N
XLogP0.28
TPSA79.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(2-cyano-3-iminoprop-2-enethioyl)-1,1-dimethylurea 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 3-(2-cyano-3-iminoprop-2-enethioyl)-1,1-dimethylurea?
The IUPAC name of 3-(2-cyano-3-iminoprop-2-enethioyl)-1,1-dimethylurea (CID 176526850) is 3-(2-cyano-3-iminoprop-2-enethioyl)-1,1-dimethylurea.
What is the SMILES notation for 3-(2-cyano-3-iminoprop-2-enethioyl)-1,1-dimethylurea?
The canonical SMILES for 3-(2-cyano-3-iminoprop-2-enethioyl)-1,1-dimethylurea is CN(C)C(=O)NC(=S)C(=C=N)C#N.
What is the InChIKey of 3-(2-cyano-3-iminoprop-2-enethioyl)-1,1-dimethylurea?
The InChIKey is VKKCQBUCZJBVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS/c1-11(2)7(12)10-6(13)5(3-8)4-9/h8H,1-2H3,(H,10,12,13).
What are the key properties of 3-(2-cyano-3-iminoprop-2-enethioyl)-1,1-dimethylurea?
3-(2-cyano-3-iminoprop-2-enethioyl)-1,1-dimethylurea has a molecular weight of 196.23 g/mol, XLogP of 0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-3-iminoprop-2-enethioyl)-1,1-dimethylurea is sourced from PubChem (CID 176526850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).