4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C13H20N4S2 — CID 61480093

IUPAC4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)C(CN(C)C)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C13H20N4S2/c1-9(2)10(8-16(3)4)17-12(14-15-13(17)18)11-6-5-7-19-11/h5-7,9-10H,8H2,1-4H3,(H,15,18)
InChIKeyLNUITAHSVWZQPU-UHFFFAOYSA-N
MW296.47 g/mol
LogP3.43
Rot. Bonds5

About 4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 61480093) has the molecular formula C13H20N4S2 and a molecular weight of 296.47 g/mol. Its IUPAC name is 4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID61480093
Molecular FormulaC13H20N4S2
Molecular Weight296.47 g/mol
Exact Mass296.11
IUPAC Name4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)C(CN(C)C)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C13H20N4S2/c1-9(2)10(8-16(3)4)17-12(14-15-13(17)18)11-6-5-7-19-11/h5-7,9-10H,8H2,1-4H3,(H,15,18)
InChIKeyLNUITAHSVWZQPU-UHFFFAOYSA-N
XLogP3.43
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 60699471
4-(1-methylsulfonylpropan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 64644003
(2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate
CID 7129288
4-(dimethylamino)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 83018416
4-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 29073839
(2R)-N-[(2R)-3-methylbutan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049780
(2S)-N-[(3S)-2-methylpentan-3-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95284250
(2R)-N-[(2R)-pentan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 97210964
N-(3-methylbutan-2-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46666252
(4-ethoxyphenyl) (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate
CID 97316366
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 86958103
N-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 71881549

Frequently Asked Questions

What is the IUPAC name of 4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 61480093) is 4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is CC(C)C(CN(C)C)n1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of 4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is LNUITAHSVWZQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S2/c1-9(2)10(8-16(3)4)17-12(14-15-13(17)18)11-6-5-7-19-11/h5-7,9-10H,8H2,1-4H3,(H,15,18).
What are the key properties of 4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 296.47 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61480093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).