4-(cyclopent-2-en-1-ylmethyl)-1,3-dihydroimidazole-2-thione

C9H12N2S — CID 87693755

IUPAC4-(cyclopent-2-en-1-ylmethyl)-1,3-dihydroimidazole-2-thione
SMILESS=c1[nH]cc(CC2C=CCC2)[nH]1
InChIInChI=1S/C9H12N2S/c12-9-10-6-8(11-9)5-7-3-1-2-4-7/h1,3,6-7H,2,4-5H2,(H2,10,11,12)
InChIKeyRPCZCYQAKPDPJS-UHFFFAOYSA-N
MW180.28 g/mol
LogP2.58
Rot. Bonds2

About 4-(cyclopent-2-en-1-ylmethyl)-1,3-dihydroimidazole-2-thione

4-(cyclopent-2-en-1-ylmethyl)-1,3-dihydroimidazole-2-thione (PubChem CID 87693755) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 4-(cyclopent-2-en-1-ylmethyl)-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-(cyclopent-2-en-1-ylmethyl)-1,3-dihydroimidazole-2-thione
PubChem CID87693755
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name4-(cyclopent-2-en-1-ylmethyl)-1,3-dihydroimidazole-2-thione
SMILESS=c1[nH]cc(CC2C=CCC2)[nH]1
InChIInChI=1S/C9H12N2S/c12-9-10-6-8(11-9)5-7-3-1-2-4-7/h1,3,6-7H,2,4-5H2,(H2,10,11,12)
InChIKeyRPCZCYQAKPDPJS-UHFFFAOYSA-N
XLogP2.58
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopent-2-en-1-ylmethyl)-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-(cyclopent-2-en-1-ylmethyl)-1,3-dihydroimidazole-2-thione (CID 87693755) is 4-(cyclopent-2-en-1-ylmethyl)-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-(cyclopent-2-en-1-ylmethyl)-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-(cyclopent-2-en-1-ylmethyl)-1,3-dihydroimidazole-2-thione is S=c1[nH]cc(CC2C=CCC2)[nH]1.
What is the InChIKey of 4-(cyclopent-2-en-1-ylmethyl)-1,3-dihydroimidazole-2-thione?
The InChIKey is RPCZCYQAKPDPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c12-9-10-6-8(11-9)5-7-3-1-2-4-7/h1,3,6-7H,2,4-5H2,(H2,10,11,12).
What are the key properties of 4-(cyclopent-2-en-1-ylmethyl)-1,3-dihydroimidazole-2-thione?
4-(cyclopent-2-en-1-ylmethyl)-1,3-dihydroimidazole-2-thione has a molecular weight of 180.28 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopent-2-en-1-ylmethyl)-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 87693755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).