spiro[3,4,5,7-tetrahydro-1H-benzimidazole-6,1'-cyclopentane]-2-thione

C11H16N2S — CID 114821367

IUPACspiro[3,4,5,7-tetrahydro-1H-benzimidazole-6,1'-cyclopentane]-2-thione
SMILESS=c1[nH]c2c([nH]1)CC1(CCCC1)CC2
InChIInChI=1S/C11H16N2S/c14-10-12-8-3-6-11(4-1-2-5-11)7-9(8)13-10/h1-7H2,(H2,12,13,14)
InChIKeyRPQSTUNJQBMDAW-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.12
Rot. Bonds

About spiro[3,4,5,7-tetrahydro-1H-benzimidazole-6,1'-cyclopentane]-2-thione

spiro[3,4,5,7-tetrahydro-1H-benzimidazole-6,1'-cyclopentane]-2-thione (PubChem CID 114821367) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is spiro[3,4,5,7-tetrahydro-1H-benzimidazole-6,1'-cyclopentane]-2-thione.

Molecular Properties

Compound Namespiro[3,4,5,7-tetrahydro-1H-benzimidazole-6,1'-cyclopentane]-2-thione
PubChem CID114821367
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Namespiro[3,4,5,7-tetrahydro-1H-benzimidazole-6,1'-cyclopentane]-2-thione
SMILESS=c1[nH]c2c([nH]1)CC1(CCCC1)CC2
InChIInChI=1S/C11H16N2S/c14-10-12-8-3-6-11(4-1-2-5-11)7-9(8)13-10/h1-7H2,(H2,12,13,14)
InChIKeyRPQSTUNJQBMDAW-UHFFFAOYSA-N
XLogP3.12
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.12
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 spiro[3,4,5,7-tetrahydro-1H-benzimidazole-6,1'-cyclopentane]-2-thione?
The IUPAC name of spiro[3,4,5,7-tetrahydro-1H-benzimidazole-6,1'-cyclopentane]-2-thione (CID 114821367) is spiro[3,4,5,7-tetrahydro-1H-benzimidazole-6,1'-cyclopentane]-2-thione.
What is the SMILES notation for spiro[3,4,5,7-tetrahydro-1H-benzimidazole-6,1'-cyclopentane]-2-thione?
The canonical SMILES for spiro[3,4,5,7-tetrahydro-1H-benzimidazole-6,1'-cyclopentane]-2-thione is S=c1[nH]c2c([nH]1)CC1(CCCC1)CC2.
What is the InChIKey of spiro[3,4,5,7-tetrahydro-1H-benzimidazole-6,1'-cyclopentane]-2-thione?
The InChIKey is RPQSTUNJQBMDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c14-10-12-8-3-6-11(4-1-2-5-11)7-9(8)13-10/h1-7H2,(H2,12,13,14).
What are the key properties of spiro[3,4,5,7-tetrahydro-1H-benzimidazole-6,1'-cyclopentane]-2-thione?
spiro[3,4,5,7-tetrahydro-1H-benzimidazole-6,1'-cyclopentane]-2-thione has a molecular weight of 208.33 g/mol, XLogP of 3.12, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3,4,5,7-tetrahydro-1H-benzimidazole-6,1'-cyclopentane]-2-thione is sourced from PubChem (CID 114821367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).