4-phenyl-3-(1-thiophen-2-ylbutyl)-1H-imidazole-2-thione

C17H18N2S2 — CID 63548855

IUPAC4-phenyl-3-(1-thiophen-2-ylbutyl)-1H-imidazole-2-thione
SMILESCCCC(c1cccs1)n1c(-c2ccccc2)c[nH]c1=S
InChIInChI=1S/C17H18N2S2/c1-2-7-14(16-10-6-11-21-16)19-15(12-18-17(19)20)13-8-4-3-5-9-13/h3-6,8-12,14H,2,7H2,1H3,(H,18,20)
InChIKeyVXVBIYOEMSKDJX-UHFFFAOYSA-N
MW314.48 g/mol
LogP5.66
Rot. Bonds5

About 4-phenyl-3-(1-thiophen-2-ylbutyl)-1H-imidazole-2-thione

4-phenyl-3-(1-thiophen-2-ylbutyl)-1H-imidazole-2-thione (PubChem CID 63548855) has the molecular formula C17H18N2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 4-phenyl-3-(1-thiophen-2-ylbutyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-phenyl-3-(1-thiophen-2-ylbutyl)-1H-imidazole-2-thione
PubChem CID63548855
Molecular FormulaC17H18N2S2
Molecular Weight314.48 g/mol
Exact Mass314.09
IUPAC Name4-phenyl-3-(1-thiophen-2-ylbutyl)-1H-imidazole-2-thione
SMILESCCCC(c1cccs1)n1c(-c2ccccc2)c[nH]c1=S
InChIInChI=1S/C17H18N2S2/c1-2-7-14(16-10-6-11-21-16)19-15(12-18-17(19)20)13-8-4-3-5-9-13/h3-6,8-12,14H,2,7H2,1H3,(H,18,20)
InChIKeyVXVBIYOEMSKDJX-UHFFFAOYSA-N
XLogP5.66
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.48
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-(1-thiophen-2-ylbutyl)-1H-imidazole-2-thione
CID 81336128
4-methyl-3-(1-thiophen-2-ylpropyl)-1H-imidazole-2-thione
CID 81335070
7-fluoro-3-(1-thiophen-2-ylbutyl)-1H-benzimidazole-2-thione
CID 63546020
3-[1-(4-bromophenyl)ethyl]-4-phenyl-1H-imidazole-2-thione
CID 63548682
3-chloro-5-propyl-4-(1-thiophen-2-ylbutyl)-1,2,4-triazole
CID 63385271
1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione
CID 64966347
1-(1-thiophen-2-ylbutyl)-1,3-diazinane-2,4,6-trione
CID 112597914
2-methyl-1-(1-thiophen-2-ylbutyl)piperazine
CID 64930120
5-ethyl-2-methyl-1-(1-thiophen-2-ylbutyl)piperazine
CID 64946872
methyl 5-amino-2-ethyl-1-(1-thiophen-2-ylbutyl)imidazole-4-carboxylate
CID 103544931
7-methyl-3-(1-thiophen-2-ylbutyl)imidazo[4,5-b]pyridin-2-amine
CID 79288597
3,6-dimethyl-1-(1-thiophen-2-ylbutyl)piperazine-2,5-dione
CID 64966297

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-(1-thiophen-2-ylbutyl)-1H-imidazole-2-thione?
The IUPAC name of 4-phenyl-3-(1-thiophen-2-ylbutyl)-1H-imidazole-2-thione (CID 63548855) is 4-phenyl-3-(1-thiophen-2-ylbutyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-phenyl-3-(1-thiophen-2-ylbutyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-phenyl-3-(1-thiophen-2-ylbutyl)-1H-imidazole-2-thione is CCCC(c1cccs1)n1c(-c2ccccc2)c[nH]c1=S.
What is the InChIKey of 4-phenyl-3-(1-thiophen-2-ylbutyl)-1H-imidazole-2-thione?
The InChIKey is VXVBIYOEMSKDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S2/c1-2-7-14(16-10-6-11-21-16)19-15(12-18-17(19)20)13-8-4-3-5-9-13/h3-6,8-12,14H,2,7H2,1H3,(H,18,20).
What are the key properties of 4-phenyl-3-(1-thiophen-2-ylbutyl)-1H-imidazole-2-thione?
4-phenyl-3-(1-thiophen-2-ylbutyl)-1H-imidazole-2-thione has a molecular weight of 314.48 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(1-thiophen-2-ylbutyl)-1H-imidazole-2-thione is sourced from PubChem (CID 63548855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).