(1,3-diphenylpyrazol-4-yl)methyl-methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium

C21H22N5S2+ — CID 9331807

IUPAC(1,3-diphenylpyrazol-4-yl)methyl-methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium
SMILESCc1nn(C[NH+](C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)c(=S)s1
InChIInChI=1S/C21H21N5S2/c1-16-22-26(21(27)28-16)15-24(2)13-18-14-25(19-11-7-4-8-12-19)23-20(18)17-9-5-3-6-10-17/h3-12,14H,13,15H2,1-2H3/p+1
InChIKeyUCLBAXRVLILOAK-UHFFFAOYSA-O
MW408.58 g/mol
LogP3.51
Rot. Bonds6

About (1,3-diphenylpyrazol-4-yl)methyl-methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium

(1,3-diphenylpyrazol-4-yl)methyl-methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium (PubChem CID 9331807) has the molecular formula C21H22N5S2+ and a molecular weight of 408.58 g/mol. Its IUPAC name is (1,3-diphenylpyrazol-4-yl)methyl-methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium.

Molecular Properties

Compound Name(1,3-diphenylpyrazol-4-yl)methyl-methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium
PubChem CID9331807
Molecular FormulaC21H22N5S2+
Molecular Weight408.58 g/mol
Exact Mass408.13
IUPAC Name(1,3-diphenylpyrazol-4-yl)methyl-methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium
SMILESCc1nn(C[NH+](C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)c(=S)s1
InChIInChI=1S/C21H21N5S2/c1-16-22-26(21(27)28-16)15-24(2)13-18-14-25(19-11-7-4-8-12-19)23-20(18)17-9-5-3-6-10-17/h3-12,14H,13,15H2,1-2H3/p+1
InChIKeyUCLBAXRVLILOAK-UHFFFAOYSA-O
XLogP3.51
TPSA40.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1,3-diphenylpyrazol-4-yl)methyl-methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-cyanopropyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium
CID 8915213
[(1S)-1-cyanoethyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium
CID 8915164
3-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]propane-1-sulfonate
CID 8915178
(1,3-diphenylpyrazol-4-yl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124571
(1,3-diphenylpyrazol-4-yl)methyl-[2-(ethylcarbamoylamino)-2-oxoethyl]-methylazanium
CID 9437025
N-[(1,3-diphenylpyrazol-4-yl)methyl]-4,6-dimethylpyrimidin-2-amine
CID 31536512
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methanamine
CID 28910773
(1,3-diphenylpyrazol-4-yl)methyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8915264
(1,3-diphenylpyrazol-4-yl)methyl-[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylazanium
CID 8914987
4-methyl-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
CID 53474364
3-[(1,3-diphenylpyrazol-4-yl)methyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 4635996
2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 46531370

Frequently Asked Questions

What is the IUPAC name of (1,3-diphenylpyrazol-4-yl)methyl-methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium?
The IUPAC name of (1,3-diphenylpyrazol-4-yl)methyl-methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium (CID 9331807) is (1,3-diphenylpyrazol-4-yl)methyl-methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium.
What is the SMILES notation for (1,3-diphenylpyrazol-4-yl)methyl-methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium?
The canonical SMILES for (1,3-diphenylpyrazol-4-yl)methyl-methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium is Cc1nn(C[NH+](C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)c(=S)s1.
What is the InChIKey of (1,3-diphenylpyrazol-4-yl)methyl-methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium?
The InChIKey is UCLBAXRVLILOAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N5S2/c1-16-22-26(21(27)28-16)15-24(2)13-18-14-25(19-11-7-4-8-12-19)23-20(18)17-9-5-3-6-10-17/h3-12,14H,13,15H2,1-2H3/p+1.
What are the key properties of (1,3-diphenylpyrazol-4-yl)methyl-methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium?
(1,3-diphenylpyrazol-4-yl)methyl-methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium has a molecular weight of 408.58 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diphenylpyrazol-4-yl)methyl-methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium is sourced from PubChem (CID 9331807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).