5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione

C8H9ClN4S2 — CID 15883081

IUPAC5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione
SMILESCCc1nn(C)c(-c2n[nH]c(=S)s2)c1Cl
InChIInChI=1S/C8H9ClN4S2/c1-3-4-5(9)6(13(2)12-4)7-10-11-8(14)15-7/h3H2,1-2H3,(H,11,14)
InChIKeyMNILKTWMAFOZQX-UHFFFAOYSA-N
MW260.78 g/mol
LogP2.82
Rot. Bonds2

About 5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione

5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 15883081) has the molecular formula C8H9ClN4S2 and a molecular weight of 260.78 g/mol. Its IUPAC name is 5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID15883081
Molecular FormulaC8H9ClN4S2
Molecular Weight260.78 g/mol
Exact Mass260.00
IUPAC Name5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione
SMILESCCc1nn(C)c(-c2n[nH]c(=S)s2)c1Cl
InChIInChI=1S/C8H9ClN4S2/c1-3-4-5(9)6(13(2)12-4)7-10-11-8(14)15-7/h3H2,1-2H3,(H,11,14)
InChIKeyMNILKTWMAFOZQX-UHFFFAOYSA-N
XLogP2.82
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.78
LogP ≤ 52.82
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

5-(1-ethyl-5-methylpyrazol-3-yl)-3H-1,3,4-thiadiazole-2-thione
CID 23007162
5-(1,3-diethylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione
CID 23007186
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-3H-1,3,4-thiadiazole-2-thione
CID 107463844
5-(5-butyl-1H-pyrazol-3-yl)-3H-1,3,4-thiadiazole-2-thione
CID 23007194
5-[4-chloro-1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 139220559
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(difluoromethoxy)pyridine
CID 153296811
5-chloro-3,4-diethyl-1-methylpyrazole
CID 142045538
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N'-hydroxyethanimidamide
CID 77103344
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidin-4-ol
CID 81115995
[2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine
CID 83174569
5-(2-chlorothiophen-3-yl)-3H-1,3,4-thiadiazole-2-thione
CID 130697849

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione (CID 15883081) is 5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione is CCc1nn(C)c(-c2n[nH]c(=S)s2)c1Cl.
What is the InChIKey of 5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is MNILKTWMAFOZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4S2/c1-3-4-5(9)6(13(2)12-4)7-10-11-8(14)15-7/h3H2,1-2H3,(H,11,14).
What are the key properties of 5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione?
5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 260.78 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 15883081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).