1-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)imidazole-2-thione

C18H26N4O2S2 — CID 18125995

IUPAC1-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)imidazole-2-thione
SMILESCC(C)c1ccc(-n2ccn(CN3CCN(S(C)(=O)=O)CC3)c2=S)cc1
InChIInChI=1S/C18H26N4O2S2/c1-15(2)16-4-6-17(7-5-16)22-13-10-20(18(22)25)14-19-8-11-21(12-9-19)26(3,23)24/h4-7,10,13,15H,8-9,11-12,14H2,1-3H3
InChIKeyLNQDKOISKSIFBG-UHFFFAOYSA-N
MW394.57 g/mol
LogP2.67
Rot. Bonds5

About 1-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)imidazole-2-thione

1-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)imidazole-2-thione (PubChem CID 18125995) has the molecular formula C18H26N4O2S2 and a molecular weight of 394.57 g/mol. Its IUPAC name is 1-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)imidazole-2-thione.

Molecular Properties

Compound Name1-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)imidazole-2-thione
PubChem CID18125995
Molecular FormulaC18H26N4O2S2
Molecular Weight394.57 g/mol
Exact Mass394.15
IUPAC Name1-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)imidazole-2-thione
SMILESCC(C)c1ccc(-n2ccn(CN3CCN(S(C)(=O)=O)CC3)c2=S)cc1
InChIInChI=1S/C18H26N4O2S2/c1-15(2)16-4-6-17(7-5-16)22-13-10-20(18(22)25)14-19-8-11-21(12-9-19)26(3,23)24/h4-7,10,13,15H,8-9,11-12,14H2,1-3H3
InChIKeyLNQDKOISKSIFBG-UHFFFAOYSA-N
XLogP2.67
TPSA50.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)imidazole-2-thione?
The IUPAC name of 1-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)imidazole-2-thione (CID 18125995) is 1-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)imidazole-2-thione.
What is the SMILES notation for 1-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)imidazole-2-thione?
The canonical SMILES for 1-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)imidazole-2-thione is CC(C)c1ccc(-n2ccn(CN3CCN(S(C)(=O)=O)CC3)c2=S)cc1.
What is the InChIKey of 1-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)imidazole-2-thione?
The InChIKey is LNQDKOISKSIFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S2/c1-15(2)16-4-6-17(7-5-16)22-13-10-20(18(22)25)14-19-8-11-21(12-9-19)26(3,23)24/h4-7,10,13,15H,8-9,11-12,14H2,1-3H3.
What are the key properties of 1-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)imidazole-2-thione?
1-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)imidazole-2-thione has a molecular weight of 394.57 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)imidazole-2-thione is sourced from PubChem (CID 18125995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).