3-anilino-4,5-dimethyl-1H-imidazole-2-thione

C11H13N3S — CID 3006087

IUPAC3-anilino-4,5-dimethyl-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(Nc2ccccc2)c1C
InChIInChI=1S/C11H13N3S/c1-8-9(2)14(11(15)12-8)13-10-6-4-3-5-7-10/h3-7,13H,1-2H3,(H,12,15)
InChIKeyUMJYDQRWRNVIGW-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.04
Rot. Bonds2

About 3-anilino-4,5-dimethyl-1H-imidazole-2-thione

3-anilino-4,5-dimethyl-1H-imidazole-2-thione (PubChem CID 3006087) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-anilino-4,5-dimethyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-anilino-4,5-dimethyl-1H-imidazole-2-thione
PubChem CID3006087
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name3-anilino-4,5-dimethyl-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(Nc2ccccc2)c1C
InChIInChI=1S/C11H13N3S/c1-8-9(2)14(11(15)12-8)13-10-6-4-3-5-7-10/h3-7,13H,1-2H3,(H,12,15)
InChIKeyUMJYDQRWRNVIGW-UHFFFAOYSA-N
XLogP3.04
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-4,5-dimethyl-1H-imidazole-2-thione?
The IUPAC name of 3-anilino-4,5-dimethyl-1H-imidazole-2-thione (CID 3006087) is 3-anilino-4,5-dimethyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-anilino-4,5-dimethyl-1H-imidazole-2-thione?
The canonical SMILES for 3-anilino-4,5-dimethyl-1H-imidazole-2-thione is Cc1[nH]c(=S)n(Nc2ccccc2)c1C.
What is the InChIKey of 3-anilino-4,5-dimethyl-1H-imidazole-2-thione?
The InChIKey is UMJYDQRWRNVIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-8-9(2)14(11(15)12-8)13-10-6-4-3-5-7-10/h3-7,13H,1-2H3,(H,12,15).
What are the key properties of 3-anilino-4,5-dimethyl-1H-imidazole-2-thione?
3-anilino-4,5-dimethyl-1H-imidazole-2-thione has a molecular weight of 219.31 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-4,5-dimethyl-1H-imidazole-2-thione is sourced from PubChem (CID 3006087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).