3-(4-methylsulfanylbutyl)-4-phenyl-1H-imidazole-2-thione

C14H18N2S2 — CID 113488112

IUPAC3-(4-methylsulfanylbutyl)-4-phenyl-1H-imidazole-2-thione
SMILESCSCCCCn1c(-c2ccccc2)c[nH]c1=S
InChIInChI=1S/C14H18N2S2/c1-18-10-6-5-9-16-13(11-15-14(16)17)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,15,17)
InChIKeyCNTMAFKAEHEHQI-UHFFFAOYSA-N
MW278.45 g/mol
LogP4.36
Rot. Bonds6

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

3-(4-methylsulfanylbutyl)-4-phenyl-1H-imidazole-2-thione (PubChem CID 113488112) has the molecular formula C14H18N2S2 and a molecular weight of 278.45 g/mol. Its IUPAC name is 3-(4-methylsulfanylbutyl)-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-methylsulfanylbutyl)-4-phenyl-1H-imidazole-2-thione
PubChem CID113488112
Molecular FormulaC14H18N2S2
Molecular Weight278.45 g/mol
Exact Mass278.09
IUPAC Name3-(4-methylsulfanylbutyl)-4-phenyl-1H-imidazole-2-thione
SMILESCSCCCCn1c(-c2ccccc2)c[nH]c1=S
InChIInChI=1S/C14H18N2S2/c1-18-10-6-5-9-16-13(11-15-14(16)17)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,15,17)
InChIKeyCNTMAFKAEHEHQI-UHFFFAOYSA-N
XLogP4.36
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-3-(3-propoxypropyl)-1H-imidazole-2-thione
CID 82943569
3-(4-phenyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
CID 43553869
3-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-1H-imidazole-2-thione
CID 62309107
3-[(1-methylcyclobutyl)methyl]-4-phenyl-1H-imidazole-2-thione
CID 114109212
4-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione
CID 55259317
N,2,2-trimethyl-3-(4-phenyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
CID 106276756
3-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1H-imidazole-2-thione
CID 55029844
3-(2-ethoxy-2-methylpropyl)-4-phenyl-1H-imidazole-2-thione
CID 114943648
9-(4-methylsulfanylbutyl)carbazole
CID 177244640
3-[(3-bromophenyl)methyl]-4-phenyl-1H-imidazole-2-thione
CID 63550445
4-phenyl-3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione
CID 80586288
3-(2-methylcyclopropyl)-4-phenyl-1H-imidazole-2-thione
CID 62408627

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylbutyl)-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-(4-methylsulfanylbutyl)-4-phenyl-1H-imidazole-2-thione (CID 113488112) is 3-(4-methylsulfanylbutyl)-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-methylsulfanylbutyl)-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-methylsulfanylbutyl)-4-phenyl-1H-imidazole-2-thione is CSCCCCn1c(-c2ccccc2)c[nH]c1=S.
What is the InChIKey of 3-(4-methylsulfanylbutyl)-4-phenyl-1H-imidazole-2-thione?
The InChIKey is CNTMAFKAEHEHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S2/c1-18-10-6-5-9-16-13(11-15-14(16)17)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,15,17).
What are the key properties of 3-(4-methylsulfanylbutyl)-4-phenyl-1H-imidazole-2-thione?
3-(4-methylsulfanylbutyl)-4-phenyl-1H-imidazole-2-thione has a molecular weight of 278.45 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylbutyl)-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 113488112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).