3,8-dihydro-1H-cyclohepta[d]imidazole-2-thione

C8H8N2S — CID 54158814

IUPAC3,8-dihydro-1H-cyclohepta[d]imidazole-2-thione
SMILESS=c1[nH]c2c([nH]1)CC=CC=C2
InChIInChI=1S/C8H8N2S/c11-8-9-6-4-2-1-3-5-7(6)10-8/h1-4H,5H2,(H2,9,10,11)
InChIKeyKRNYUWRKUIHWOX-UHFFFAOYSA-N
MW164.23 g/mol
LogP2.20
Rot. Bonds

About 3,8-dihydro-1H-cyclohepta[d]imidazole-2-thione

3,8-dihydro-1H-cyclohepta[d]imidazole-2-thione (PubChem CID 54158814) has the molecular formula C8H8N2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 3,8-dihydro-1H-cyclohepta[d]imidazole-2-thione.

Molecular Properties

Compound Name3,8-dihydro-1H-cyclohepta[d]imidazole-2-thione
PubChem CID54158814
Molecular FormulaC8H8N2S
Molecular Weight164.23 g/mol
Exact Mass164.04
IUPAC Name3,8-dihydro-1H-cyclohepta[d]imidazole-2-thione
SMILESS=c1[nH]c2c([nH]1)CC=CC=C2
InChIInChI=1S/C8H8N2S/c11-8-9-6-4-2-1-3-5-7(6)10-8/h1-4H,5H2,(H2,9,10,11)
InChIKeyKRNYUWRKUIHWOX-UHFFFAOYSA-N
XLogP2.20
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 3,8-dihydro-1H-cyclohepta[d]imidazole-2-thione?
The IUPAC name of 3,8-dihydro-1H-cyclohepta[d]imidazole-2-thione (CID 54158814) is 3,8-dihydro-1H-cyclohepta[d]imidazole-2-thione.
What is the SMILES notation for 3,8-dihydro-1H-cyclohepta[d]imidazole-2-thione?
The canonical SMILES for 3,8-dihydro-1H-cyclohepta[d]imidazole-2-thione is S=c1[nH]c2c([nH]1)CC=CC=C2.
What is the InChIKey of 3,8-dihydro-1H-cyclohepta[d]imidazole-2-thione?
The InChIKey is KRNYUWRKUIHWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S/c11-8-9-6-4-2-1-3-5-7(6)10-8/h1-4H,5H2,(H2,9,10,11).
What are the key properties of 3,8-dihydro-1H-cyclohepta[d]imidazole-2-thione?
3,8-dihydro-1H-cyclohepta[d]imidazole-2-thione has a molecular weight of 164.23 g/mol, XLogP of 2.20, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dihydro-1H-cyclohepta[d]imidazole-2-thione is sourced from PubChem (CID 54158814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).