6-cyclohexyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3-thiol

C12H20N2S — CID 134376953

IUPAC6-cyclohexyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3-thiol
SMILESSC1NC=C2CC(C3CCCCC3)CN21
InChIInChI=1S/C12H20N2S/c15-12-13-7-11-6-10(8-14(11)12)9-4-2-1-3-5-9/h7,9-10,12-13,15H,1-6,8H2
InChIKeyPWHLYIOTXUEPBC-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.55
Rot. Bonds1

About 6-cyclohexyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3-thiol

6-cyclohexyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3-thiol (PubChem CID 134376953) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 6-cyclohexyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3-thiol.

Molecular Properties

Compound Name6-cyclohexyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3-thiol
PubChem CID134376953
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name6-cyclohexyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3-thiol
SMILESSC1NC=C2CC(C3CCCCC3)CN21
InChIInChI=1S/C12H20N2S/c15-12-13-7-11-6-10(8-14(11)12)9-4-2-1-3-5-9/h7,9-10,12-13,15H,1-6,8H2
InChIKeyPWHLYIOTXUEPBC-UHFFFAOYSA-N
XLogP2.55
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-Cyclohexyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
CID 134368074

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3-thiol?
The IUPAC name of 6-cyclohexyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3-thiol (CID 134376953) is 6-cyclohexyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3-thiol.
What is the SMILES notation for 6-cyclohexyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3-thiol?
The canonical SMILES for 6-cyclohexyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3-thiol is SC1NC=C2CC(C3CCCCC3)CN21.
What is the InChIKey of 6-cyclohexyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3-thiol?
The InChIKey is PWHLYIOTXUEPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c15-12-13-7-11-6-10(8-14(11)12)9-4-2-1-3-5-9/h7,9-10,12-13,15H,1-6,8H2.
What are the key properties of 6-cyclohexyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3-thiol?
6-cyclohexyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3-thiol has a molecular weight of 224.37 g/mol, XLogP of 2.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazole-3-thiol is sourced from PubChem (CID 134376953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).