1-(3,5-dimethylphenyl)-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]imidazole-2-thione

C20H29N3O2S2 — CID 24605501

IUPAC1-(3,5-dimethylphenyl)-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]imidazole-2-thione
SMILESCc1cc(C)cc(-n2ccn(CN(CC(C)C)C3CCS(=O)(=O)C3)c2=S)c1
InChIInChI=1S/C20H29N3O2S2/c1-15(2)12-22(18-5-8-27(24,25)13-18)14-21-6-7-23(20(21)26)19-10-16(3)9-17(4)11-19/h6-7,9-11,15,18H,5,8,12-14H2,1-4H3
InChIKeyGKXMTNQDLWIBDP-UHFFFAOYSA-N
MW407.61 g/mol
LogP3.73
Rot. Bonds6

About 1-(3,5-dimethylphenyl)-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]imidazole-2-thione

1-(3,5-dimethylphenyl)-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]imidazole-2-thione (PubChem CID 24605501) has the molecular formula C20H29N3O2S2 and a molecular weight of 407.61 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]imidazole-2-thione.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]imidazole-2-thione
PubChem CID24605501
Molecular FormulaC20H29N3O2S2
Molecular Weight407.61 g/mol
Exact Mass407.17
IUPAC Name1-(3,5-dimethylphenyl)-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]imidazole-2-thione
SMILESCc1cc(C)cc(-n2ccn(CN(CC(C)C)C3CCS(=O)(=O)C3)c2=S)c1
InChIInChI=1S/C20H29N3O2S2/c1-15(2)12-22(18-5-8-27(24,25)13-18)14-21-6-7-23(20(21)26)19-10-16(3)9-17(4)11-19/h6-7,9-11,15,18H,5,8,12-14H2,1-4H3
InChIKeyGKXMTNQDLWIBDP-UHFFFAOYSA-N
XLogP3.73
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(3,5-dimethylphenyl)-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]imidazole-2-thione with MolForge

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Related Compounds

2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25328621
5-[4-(diethylamino)phenyl]-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 42933833
5-[4-(diethylamino)phenyl]-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 25328729
4-(3,4-dimethylphenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 25383275
2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4,5-dimethylphenol
CID 24605390
2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 24605515
4-butyl-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-5-(4-methoxyphenyl)-1,2,4-triazole-3-thione
CID 24605454
4-cyclopropyl-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione
CID 24656285
5-(3-bromophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 25494005
8-tert-butyl-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18142259
4-bromo-1-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]indole-2,3-dione
CID 18275962
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 40664534

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]imidazole-2-thione?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]imidazole-2-thione (CID 24605501) is 1-(3,5-dimethylphenyl)-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]imidazole-2-thione.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]imidazole-2-thione?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]imidazole-2-thione is Cc1cc(C)cc(-n2ccn(CN(CC(C)C)C3CCS(=O)(=O)C3)c2=S)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]imidazole-2-thione?
The InChIKey is GKXMTNQDLWIBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S2/c1-15(2)12-22(18-5-8-27(24,25)13-18)14-21-6-7-23(20(21)26)19-10-16(3)9-17(4)11-19/h6-7,9-11,15,18H,5,8,12-14H2,1-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]imidazole-2-thione?
1-(3,5-dimethylphenyl)-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]imidazole-2-thione has a molecular weight of 407.61 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]imidazole-2-thione is sourced from PubChem (CID 24605501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).