3-methyl-1,6-dihydrocyclohepta[d]imidazole-2-thione

C9H10N2S — CID 123902837

IUPAC3-methyl-1,6-dihydrocyclohepta[d]imidazole-2-thione
SMILESCn1c2c([nH]c1=S)C=CCC=C2
InChIInChI=1S/C9H10N2S/c1-11-8-6-4-2-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12)
InChIKeyANILDHMIGLFMCO-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.51
Rot. Bonds

About 3-methyl-1,6-dihydrocyclohepta[d]imidazole-2-thione

3-methyl-1,6-dihydrocyclohepta[d]imidazole-2-thione (PubChem CID 123902837) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 3-methyl-1,6-dihydrocyclohepta[d]imidazole-2-thione.

Molecular Properties

Compound Name3-methyl-1,6-dihydrocyclohepta[d]imidazole-2-thione
PubChem CID123902837
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name3-methyl-1,6-dihydrocyclohepta[d]imidazole-2-thione
SMILESCn1c2c([nH]c1=S)C=CCC=C2
InChIInChI=1S/C9H10N2S/c1-11-8-6-4-2-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12)
InChIKeyANILDHMIGLFMCO-UHFFFAOYSA-N
XLogP2.51
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methyl-1,6-dihydrocyclohepta[d]imidazole-2-thione?
The IUPAC name of 3-methyl-1,6-dihydrocyclohepta[d]imidazole-2-thione (CID 123902837) is 3-methyl-1,6-dihydrocyclohepta[d]imidazole-2-thione.
What is the SMILES notation for 3-methyl-1,6-dihydrocyclohepta[d]imidazole-2-thione?
The canonical SMILES for 3-methyl-1,6-dihydrocyclohepta[d]imidazole-2-thione is Cn1c2c([nH]c1=S)C=CCC=C2.
What is the InChIKey of 3-methyl-1,6-dihydrocyclohepta[d]imidazole-2-thione?
The InChIKey is ANILDHMIGLFMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-11-8-6-4-2-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12).
What are the key properties of 3-methyl-1,6-dihydrocyclohepta[d]imidazole-2-thione?
3-methyl-1,6-dihydrocyclohepta[d]imidazole-2-thione has a molecular weight of 178.26 g/mol, XLogP of 2.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,6-dihydrocyclohepta[d]imidazole-2-thione is sourced from PubChem (CID 123902837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).