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

C14H20N4S2 — CID 2480372

IUPAC2-[[cyclohexyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESCN(Cn1[nH]c(-c2cccs2)nc1=S)C1CCCCC1
InChIInChI=1S/C14H20N4S2/c1-17(11-6-3-2-4-7-11)10-18-14(19)15-13(16-18)12-8-5-9-20-12/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,15,16,19)
InChIKeyPGHIVKCFZNVBHX-UHFFFAOYSA-N
MW308.48 g/mol
LogP3.89
Rot. Bonds4

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

2-[[cyclohexyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (PubChem CID 2480372) has the molecular formula C14H20N4S2 and a molecular weight of 308.48 g/mol. Its IUPAC name is 2-[[cyclohexyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[cyclohexyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
PubChem CID2480372
Molecular FormulaC14H20N4S2
Molecular Weight308.48 g/mol
Exact Mass308.11
IUPAC Name2-[[cyclohexyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESCN(Cn1[nH]c(-c2cccs2)nc1=S)C1CCCCC1
InChIInChI=1S/C14H20N4S2/c1-17(11-6-3-2-4-7-11)10-18-14(19)15-13(16-18)12-8-5-9-20-12/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,15,16,19)
InChIKeyPGHIVKCFZNVBHX-UHFFFAOYSA-N
XLogP3.89
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[[cyclohexyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[cyclohexyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (CID 2480372) is 2-[[cyclohexyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[cyclohexyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[cyclohexyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is CN(Cn1[nH]c(-c2cccs2)nc1=S)C1CCCCC1.
What is the InChIKey of 2-[[cyclohexyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The InChIKey is PGHIVKCFZNVBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S2/c1-17(11-6-3-2-4-7-11)10-18-14(19)15-13(16-18)12-8-5-9-20-12/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,15,16,19).
What are the key properties of 2-[[cyclohexyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
2-[[cyclohexyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione has a molecular weight of 308.48 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 2480372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).