4-benzyl-3-ethyl-5-propan-2-yl-1H-imidazole-2-thione

C15H20N2S — CID 5279301

IUPAC4-benzyl-3-ethyl-5-propan-2-yl-1H-imidazole-2-thione
SMILESCCn1c(Cc2ccccc2)c(C(C)C)[nH]c1=S
InChIInChI=1S/C15H20N2S/c1-4-17-13(10-12-8-6-5-7-9-12)14(11(2)3)16-15(17)18/h5-9,11H,4,10H2,1-3H3,(H,16,18)
InChIKeyKKZRYZNJKCKJTH-UHFFFAOYSA-N
MW260.41 g/mol
LogP4.28
Rot. Bonds4

About 4-benzyl-3-ethyl-5-propan-2-yl-1H-imidazole-2-thione

4-benzyl-3-ethyl-5-propan-2-yl-1H-imidazole-2-thione (PubChem CID 5279301) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 4-benzyl-3-ethyl-5-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-benzyl-3-ethyl-5-propan-2-yl-1H-imidazole-2-thione
PubChem CID5279301
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name4-benzyl-3-ethyl-5-propan-2-yl-1H-imidazole-2-thione
SMILESCCn1c(Cc2ccccc2)c(C(C)C)[nH]c1=S
InChIInChI=1S/C15H20N2S/c1-4-17-13(10-12-8-6-5-7-9-12)14(11(2)3)16-15(17)18/h5-9,11H,4,10H2,1-3H3,(H,16,18)
InChIKeyKKZRYZNJKCKJTH-UHFFFAOYSA-N
XLogP4.28
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Rezatomidine
CID 11287722
Imidazole-2-thiol, 4-phenyl-
CID 1132611
1,3-Dihydro-1-(2-phenylethyl)-2H-imidazole-2-thione
CID 690639
(2-Phenylethyl)thiourea
CID 735845
N-methyl-N'-phenethylthiourea
CID 2725299
1-Benzyl-3-cyclohexyl-1-propan-2-ylthiourea
CID 714760
4-benzyl-N-(propan-2-yl)piperidine-1-carbothioamide
CID 715267
5-Phenethyl-1,3,5-triazinane-2-thione
CID 738558
1-Cyclohexyl-3-(1-phenyl-ethyl)-thiourea
CID 2788079
1,3-Bis(2-phenylethyl)thiourea
CID 799650
1-(3-Phenylpropyl)-2-thiourea
CID 2760407
N-(2-methylpropyl)-4-(phenylmethyl)-1-piperidinecarbothioamide
CID 19654178

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-ethyl-5-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 4-benzyl-3-ethyl-5-propan-2-yl-1H-imidazole-2-thione (CID 5279301) is 4-benzyl-3-ethyl-5-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 4-benzyl-3-ethyl-5-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 4-benzyl-3-ethyl-5-propan-2-yl-1H-imidazole-2-thione is CCn1c(Cc2ccccc2)c(C(C)C)[nH]c1=S.
What is the InChIKey of 4-benzyl-3-ethyl-5-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is KKZRYZNJKCKJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-4-17-13(10-12-8-6-5-7-9-12)14(11(2)3)16-15(17)18/h5-9,11H,4,10H2,1-3H3,(H,16,18).
What are the key properties of 4-benzyl-3-ethyl-5-propan-2-yl-1H-imidazole-2-thione?
4-benzyl-3-ethyl-5-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 260.41 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-ethyl-5-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 5279301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).