4-[[3-(aminomethyl)cyclohex-3-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione

C11H17N3S — CID 15949978

IUPAC4-[[3-(aminomethyl)cyclohex-3-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione
SMILESNCC1=CCCC(Cc2c[nH]c(=S)[nH]2)C1
InChIInChI=1S/C11H17N3S/c12-6-9-3-1-2-8(4-9)5-10-7-13-11(15)14-10/h3,7-8H,1-2,4-6,12H2,(H2,13,14,15)
InChIKeyQBXIILWYQLEFDO-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.30
Rot. Bonds3

About 4-[[3-(aminomethyl)cyclohex-3-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione

4-[[3-(aminomethyl)cyclohex-3-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione (PubChem CID 15949978) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 4-[[3-(aminomethyl)cyclohex-3-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-[[3-(aminomethyl)cyclohex-3-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione
PubChem CID15949978
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name4-[[3-(aminomethyl)cyclohex-3-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione
SMILESNCC1=CCCC(Cc2c[nH]c(=S)[nH]2)C1
InChIInChI=1S/C11H17N3S/c12-6-9-3-1-2-8(4-9)5-10-7-13-11(15)14-10/h3,7-8H,1-2,4-6,12H2,(H2,13,14,15)
InChIKeyQBXIILWYQLEFDO-UHFFFAOYSA-N
XLogP2.30
TPSA57.60 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[3-(aminomethyl)cyclohex-3-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(aminomethyl)cyclohex-3-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-[[3-(aminomethyl)cyclohex-3-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione (CID 15949978) is 4-[[3-(aminomethyl)cyclohex-3-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-[[3-(aminomethyl)cyclohex-3-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-[[3-(aminomethyl)cyclohex-3-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione is NCC1=CCCC(Cc2c[nH]c(=S)[nH]2)C1.
What is the InChIKey of 4-[[3-(aminomethyl)cyclohex-3-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione?
The InChIKey is QBXIILWYQLEFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c12-6-9-3-1-2-8(4-9)5-10-7-13-11(15)14-10/h3,7-8H,1-2,4-6,12H2,(H2,13,14,15).
What are the key properties of 4-[[3-(aminomethyl)cyclohex-3-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione?
4-[[3-(aminomethyl)cyclohex-3-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione has a molecular weight of 223.34 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(aminomethyl)cyclohex-3-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 15949978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).