2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione

C19H28N4O2S2 — CID 25328621

IUPAC2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
SMILESCc1ccc(-n2c(C)nn(CN(CC(C)C)[C@@H]3CCS(=O)(=O)C3)c2=S)cc1
InChIInChI=1S/C19H28N4O2S2/c1-14(2)11-21(18-9-10-27(24,25)12-18)13-22-19(26)23(16(4)20-22)17-7-5-15(3)6-8-17/h5-8,14,18H,9-13H2,1-4H3/t18-/m1/s1
InChIKeyWTTWTJVDXGJDCY-GOSISDBHSA-N
MW408.59 g/mol
LogP3.12
Rot. Bonds6

About 2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione

2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione (PubChem CID 25328621) has the molecular formula C19H28N4O2S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
PubChem CID25328621
Molecular FormulaC19H28N4O2S2
Molecular Weight408.59 g/mol
Exact Mass408.17
IUPAC Name2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
SMILESCc1ccc(-n2c(C)nn(CN(CC(C)C)[C@@H]3CCS(=O)(=O)C3)c2=S)cc1
InChIInChI=1S/C19H28N4O2S2/c1-14(2)11-21(18-9-10-27(24,25)12-18)13-22-19(26)23(16(4)20-22)17-7-5-15(3)6-8-17/h5-8,14,18H,9-13H2,1-4H3/t18-/m1/s1
InChIKeyWTTWTJVDXGJDCY-GOSISDBHSA-N
XLogP3.12
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(3,4-dimethylphenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 25383275
4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25360914
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 25355576
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
5-[4-(diethylamino)phenyl]-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 42933833
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
1-(3,5-dimethylphenyl)-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]imidazole-2-thione
CID 24605501
2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 25357185
5-(3-bromophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 25494005
2-[[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 25328725

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione (CID 25328621) is 2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione is Cc1ccc(-n2c(C)nn(CN(CC(C)C)[C@@H]3CCS(=O)(=O)C3)c2=S)cc1.
What is the InChIKey of 2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione?
The InChIKey is WTTWTJVDXGJDCY-GOSISDBHSA-N. The full InChI is InChI=1S/C19H28N4O2S2/c1-14(2)11-21(18-9-10-27(24,25)12-18)13-22-19(26)23(16(4)20-22)17-7-5-15(3)6-8-17/h5-8,14,18H,9-13H2,1-4H3/t18-/m1/s1.
What are the key properties of 2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione?
2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione has a molecular weight of 408.59 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 25328621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).