4,4-dimethyl-2-[[2-(methylamino)phenyl]methylsulfanyl]-1H-imidazole-5-thione

C13H17N3S2 — CID 18934839

IUPAC4,4-dimethyl-2-[[2-(methylamino)phenyl]methylsulfanyl]-1H-imidazole-5-thione
SMILESCNc1ccccc1CSC1=NC(C)(C)C(=S)N1
InChIInChI=1S/C13H17N3S2/c1-13(2)11(17)15-12(16-13)18-8-9-6-4-5-7-10(9)14-3/h4-7,14H,8H2,1-3H3,(H,15,16,17)
InChIKeyHNZZVNWORUPWPM-UHFFFAOYSA-N
MW279.43 g/mol
LogP3.03
Rot. Bonds3

About 4,4-dimethyl-2-[[2-(methylamino)phenyl]methylsulfanyl]-1H-imidazole-5-thione

4,4-dimethyl-2-[[2-(methylamino)phenyl]methylsulfanyl]-1H-imidazole-5-thione (PubChem CID 18934839) has the molecular formula C13H17N3S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 4,4-dimethyl-2-[[2-(methylamino)phenyl]methylsulfanyl]-1H-imidazole-5-thione.

Molecular Properties

Compound Name4,4-dimethyl-2-[[2-(methylamino)phenyl]methylsulfanyl]-1H-imidazole-5-thione
PubChem CID18934839
Molecular FormulaC13H17N3S2
Molecular Weight279.43 g/mol
Exact Mass279.09
IUPAC Name4,4-dimethyl-2-[[2-(methylamino)phenyl]methylsulfanyl]-1H-imidazole-5-thione
SMILESCNc1ccccc1CSC1=NC(C)(C)C(=S)N1
InChIInChI=1S/C13H17N3S2/c1-13(2)11(17)15-12(16-13)18-8-9-6-4-5-7-10(9)14-3/h4-7,14H,8H2,1-3H3,(H,15,16,17)
InChIKeyHNZZVNWORUPWPM-UHFFFAOYSA-N
XLogP3.03
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-2-[[2-(methylamino)phenyl]methylsulfanyl]-1H-imidazole-5-thione 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 4,4-dimethyl-2-[[2-(methylamino)phenyl]methylsulfanyl]-1H-imidazole-5-thione?
The IUPAC name of 4,4-dimethyl-2-[[2-(methylamino)phenyl]methylsulfanyl]-1H-imidazole-5-thione (CID 18934839) is 4,4-dimethyl-2-[[2-(methylamino)phenyl]methylsulfanyl]-1H-imidazole-5-thione.
What is the SMILES notation for 4,4-dimethyl-2-[[2-(methylamino)phenyl]methylsulfanyl]-1H-imidazole-5-thione?
The canonical SMILES for 4,4-dimethyl-2-[[2-(methylamino)phenyl]methylsulfanyl]-1H-imidazole-5-thione is CNc1ccccc1CSC1=NC(C)(C)C(=S)N1.
What is the InChIKey of 4,4-dimethyl-2-[[2-(methylamino)phenyl]methylsulfanyl]-1H-imidazole-5-thione?
The InChIKey is HNZZVNWORUPWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S2/c1-13(2)11(17)15-12(16-13)18-8-9-6-4-5-7-10(9)14-3/h4-7,14H,8H2,1-3H3,(H,15,16,17).
What are the key properties of 4,4-dimethyl-2-[[2-(methylamino)phenyl]methylsulfanyl]-1H-imidazole-5-thione?
4,4-dimethyl-2-[[2-(methylamino)phenyl]methylsulfanyl]-1H-imidazole-5-thione has a molecular weight of 279.43 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[[2-(methylamino)phenyl]methylsulfanyl]-1H-imidazole-5-thione is sourced from PubChem (CID 18934839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).