3-(3-methyl-2-pyridinyl)-1,4,5,6-tetrahydrocyclopenta[d]imidazole-2-thione

C12H13N3S — CID 10561514

IUPAC3-(3-methyl-2-pyridinyl)-1,4,5,6-tetrahydrocyclopenta[d]imidazole-2-thione
SMILESCc1cccnc1-n1c2c([nH]c1=S)CCC2
InChIInChI=1S/C12H13N3S/c1-8-4-3-7-13-11(8)15-10-6-2-5-9(10)14-12(15)16/h3-4,7H,2,5-6H2,1H3,(H,14,16)
InChIKeyWETFPUSBTLUJNU-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.73
Rot. Bonds1

About 3-(3-methyl-2-pyridinyl)-1,4,5,6-tetrahydrocyclopenta[d]imidazole-2-thione

3-(3-methyl-2-pyridinyl)-1,4,5,6-tetrahydrocyclopenta[d]imidazole-2-thione (PubChem CID 10561514) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-(3-methyl-2-pyridinyl)-1,4,5,6-tetrahydrocyclopenta[d]imidazole-2-thione.

Molecular Properties

Compound Name3-(3-methyl-2-pyridinyl)-1,4,5,6-tetrahydrocyclopenta[d]imidazole-2-thione
PubChem CID10561514
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name3-(3-methyl-2-pyridinyl)-1,4,5,6-tetrahydrocyclopenta[d]imidazole-2-thione
SMILESCc1cccnc1-n1c2c([nH]c1=S)CCC2
InChIInChI=1S/C12H13N3S/c1-8-4-3-7-13-11(8)15-10-6-2-5-9(10)14-12(15)16/h3-4,7H,2,5-6H2,1H3,(H,14,16)
InChIKeyWETFPUSBTLUJNU-UHFFFAOYSA-N
XLogP2.73
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
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-(3-methyl-2-pyridinyl)-1,4,5,6-tetrahydrocyclopenta[d]imidazole-2-thione?
The IUPAC name of 3-(3-methyl-2-pyridinyl)-1,4,5,6-tetrahydrocyclopenta[d]imidazole-2-thione (CID 10561514) is 3-(3-methyl-2-pyridinyl)-1,4,5,6-tetrahydrocyclopenta[d]imidazole-2-thione.
What is the SMILES notation for 3-(3-methyl-2-pyridinyl)-1,4,5,6-tetrahydrocyclopenta[d]imidazole-2-thione?
The canonical SMILES for 3-(3-methyl-2-pyridinyl)-1,4,5,6-tetrahydrocyclopenta[d]imidazole-2-thione is Cc1cccnc1-n1c2c([nH]c1=S)CCC2.
What is the InChIKey of 3-(3-methyl-2-pyridinyl)-1,4,5,6-tetrahydrocyclopenta[d]imidazole-2-thione?
The InChIKey is WETFPUSBTLUJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-8-4-3-7-13-11(8)15-10-6-2-5-9(10)14-12(15)16/h3-4,7H,2,5-6H2,1H3,(H,14,16).
What are the key properties of 3-(3-methyl-2-pyridinyl)-1,4,5,6-tetrahydrocyclopenta[d]imidazole-2-thione?
3-(3-methyl-2-pyridinyl)-1,4,5,6-tetrahydrocyclopenta[d]imidazole-2-thione has a molecular weight of 231.32 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-pyridinyl)-1,4,5,6-tetrahydrocyclopenta[d]imidazole-2-thione is sourced from PubChem (CID 10561514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).