3-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C10H20N4S2 — CID 112663347

IUPAC3-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCSCC(C)N(C)c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C10H20N4S2/c1-7(2)14-9(11-12-10(14)15)13(4)8(3)6-16-5/h7-8H,6H2,1-5H3,(H,12,15)
InChIKeyAGMPRWWONZTTLM-UHFFFAOYSA-N
MW260.43 g/mol
LogP2.71
Rot. Bonds5

About 3-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 112663347) has the molecular formula C10H20N4S2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 3-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID112663347
Molecular FormulaC10H20N4S2
Molecular Weight260.43 g/mol
Exact Mass260.11
IUPAC Name3-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCSCC(C)N(C)c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C10H20N4S2/c1-7(2)14-9(11-12-10(14)15)13(4)8(3)6-16-5/h7-8H,6H2,1-5H3,(H,12,15)
InChIKeyAGMPRWWONZTTLM-UHFFFAOYSA-N
XLogP2.71
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 52.71
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

3-(diethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 16767628
3-[methyl(2-methylbutan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 63966437
3-[methyl-[(2-methylcyclopropyl)methyl]amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 63866789
3-[cycloheptyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 43645371
3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 105416152
3-[cyclopropylmethyl(propan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 55000672
3-[cyclopropyl(2-methoxyethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 54946329
3-[(2-methoxyphenyl)methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 61418172
4-methyl-3-[methyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
CID 43645496
3-(2-methylbutan-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390190
3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390083
3-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82423261

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 112663347) is 3-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CSCC(C)N(C)c1n[nH]c(=S)n1C(C)C.
What is the InChIKey of 3-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is AGMPRWWONZTTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4S2/c1-7(2)14-9(11-12-10(14)15)13(4)8(3)6-16-5/h7-8H,6H2,1-5H3,(H,12,15).
What are the key properties of 3-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 260.43 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 112663347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).