3-(1-imidazol-1-ylpropan-2-yl)-5-methyl-1H-imidazole-2-thione

C10H14N4S — CID 81335731

IUPAC3-(1-imidazol-1-ylpropan-2-yl)-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(C(C)Cn2ccnc2)c(=S)[nH]1
InChIInChI=1S/C10H14N4S/c1-8-5-14(10(15)12-8)9(2)6-13-4-3-11-7-13/h3-5,7,9H,6H2,1-2H3,(H,12,15)
InChIKeyNYHGCLUNEUPDHP-UHFFFAOYSA-N
MW222.32 g/mol
LogP2.31
Rot. Bonds3

About 3-(1-imidazol-1-ylpropan-2-yl)-5-methyl-1H-imidazole-2-thione

3-(1-imidazol-1-ylpropan-2-yl)-5-methyl-1H-imidazole-2-thione (PubChem CID 81335731) has the molecular formula C10H14N4S and a molecular weight of 222.32 g/mol. Its IUPAC name is 3-(1-imidazol-1-ylpropan-2-yl)-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1-imidazol-1-ylpropan-2-yl)-5-methyl-1H-imidazole-2-thione
PubChem CID81335731
Molecular FormulaC10H14N4S
Molecular Weight222.32 g/mol
Exact Mass222.09
IUPAC Name3-(1-imidazol-1-ylpropan-2-yl)-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(C(C)Cn2ccnc2)c(=S)[nH]1
InChIInChI=1S/C10H14N4S/c1-8-5-14(10(15)12-8)9(2)6-13-4-3-11-7-13/h3-5,7,9H,6H2,1-2H3,(H,12,15)
InChIKeyNYHGCLUNEUPDHP-UHFFFAOYSA-N
XLogP2.31
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-imidazol-1-ylpropan-2-yl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898032
6-chloro-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 61482692
6-bromo-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 61482694
2-[1-(1-imidazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 54958675
2-[[4-(1-imidazol-1-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54958823
1-(2-methylbutyl)imidazole
CID 59161437
1-(1-imidazol-1-ylpropan-2-yl)-N-phenylimidazol-2-amine
CID 106568029
1-imidazol-1-yl-3-methylbutan-2-ol
CID 22324700
1-(2,3-dimethylpentyl)imidazole
CID 91321632
1-(2-ethyl-3-methylbutyl)imidazole
CID 170019524
2-imidazol-1-yl-1-(2,3,4,5,6-pentamethylphenyl)ethanol
CID 3057018
5-methyl-3-[1-(4-methylphenyl)ethyl]-1H-imidazole-2-thione
CID 81335617

Frequently Asked Questions

What is the IUPAC name of 3-(1-imidazol-1-ylpropan-2-yl)-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(1-imidazol-1-ylpropan-2-yl)-5-methyl-1H-imidazole-2-thione (CID 81335731) is 3-(1-imidazol-1-ylpropan-2-yl)-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1-imidazol-1-ylpropan-2-yl)-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(1-imidazol-1-ylpropan-2-yl)-5-methyl-1H-imidazole-2-thione is Cc1cn(C(C)Cn2ccnc2)c(=S)[nH]1.
What is the InChIKey of 3-(1-imidazol-1-ylpropan-2-yl)-5-methyl-1H-imidazole-2-thione?
The InChIKey is NYHGCLUNEUPDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4S/c1-8-5-14(10(15)12-8)9(2)6-13-4-3-11-7-13/h3-5,7,9H,6H2,1-2H3,(H,12,15).
What are the key properties of 3-(1-imidazol-1-ylpropan-2-yl)-5-methyl-1H-imidazole-2-thione?
3-(1-imidazol-1-ylpropan-2-yl)-5-methyl-1H-imidazole-2-thione has a molecular weight of 222.32 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-imidazol-1-ylpropan-2-yl)-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).