5-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methyl]-3H-1,3,4-thiadiazole-2-thione

C13H20N4S2 — CID 23007330

IUPAC5-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCn1nc(C)c(Cc2n[nH]c(=S)s2)c1C
InChIInChI=1S/C13H20N4S2/c1-4-5-6-7-17-10(3)11(9(2)16-17)8-12-14-15-13(18)19-12/h4-8H2,1-3H3,(H,15,18)
InChIKeyROQFFASHGGEIEB-UHFFFAOYSA-N
MW296.46 g/mol
LogP3.80
Rot. Bonds6

About 5-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methyl]-3H-1,3,4-thiadiazole-2-thione

5-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 23007330) has the molecular formula C13H20N4S2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID23007330
Molecular FormulaC13H20N4S2
Molecular Weight296.46 g/mol
Exact Mass296.11
IUPAC Name5-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCn1nc(C)c(Cc2n[nH]c(=S)s2)c1C
InChIInChI=1S/C13H20N4S2/c1-4-5-6-7-17-10(3)11(9(2)16-17)8-12-14-15-13(18)19-12/h4-8H2,1-3H3,(H,15,18)
InChIKeyROQFFASHGGEIEB-UHFFFAOYSA-N
XLogP3.80
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 23006497
2-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanamine
CID 62729687
2-(1-decyl-3,5-dimethylpyrazol-4-yl)acetic acid
CID 62222579
5-(4-ethyl-3,5-dimethylpyrazol-1-yl)pentan-1-ol
CID 62229176
4-bromo-1-decyl-3,5-dimethylpyrazole
CID 63428341
4-amino-3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 23006490
5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3H-1,3,4-oxadiazole-2-thione
CID 23006916
5-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)pentan-1-ol
CID 64810713
N-[(3,5-dimethyl-1-nonylpyrazol-4-yl)methyl]cyclopropanamine
CID 43648066
2-amino-2-ethyl-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)pentan-1-ol
CID 106810069
N-[(1-heptyl-3,5-dimethylpyrazol-4-yl)methyl]cyclopropanamine
CID 43648067
6-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106711709

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methyl]-3H-1,3,4-thiadiazole-2-thione (CID 23007330) is 5-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methyl]-3H-1,3,4-thiadiazole-2-thione is CCCCCn1nc(C)c(Cc2n[nH]c(=S)s2)c1C.
What is the InChIKey of 5-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is ROQFFASHGGEIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S2/c1-4-5-6-7-17-10(3)11(9(2)16-17)8-12-14-15-13(18)19-12/h4-8H2,1-3H3,(H,15,18).
What are the key properties of 5-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methyl]-3H-1,3,4-thiadiazole-2-thione?
5-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 296.46 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 23007330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).