3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione

C17H21N5S3 — CID 9322302

IUPAC3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione
SMILESCCCSc1nn(CN(C)Cc2cnn(-c3ccccc3)c2)c(=S)s1
InChIInChI=1S/C17H21N5S3/c1-3-9-24-16-19-22(17(23)25-16)13-20(2)11-14-10-18-21(12-14)15-7-5-4-6-8-15/h4-8,10,12H,3,9,11,13H2,1-2H3
InChIKeyHRIZSFAWWXPHCR-UHFFFAOYSA-N
MW391.59 g/mol
LogP4.45
Rot. Bonds8

About 3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione

3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione (PubChem CID 9322302) has the molecular formula C17H21N5S3 and a molecular weight of 391.59 g/mol. Its IUPAC name is 3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione
PubChem CID9322302
Molecular FormulaC17H21N5S3
Molecular Weight391.59 g/mol
Exact Mass391.10
IUPAC Name3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione
SMILESCCCSc1nn(CN(C)Cc2cnn(-c3ccccc3)c2)c(=S)s1
InChIInChI=1S/C17H21N5S3/c1-3-9-24-16-19-22(17(23)25-16)13-20(2)11-14-10-18-21(12-14)15-7-5-4-6-8-15/h4-8,10,12H,3,9,11,13H2,1-2H3
InChIKeyHRIZSFAWWXPHCR-UHFFFAOYSA-N
XLogP4.45
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.59
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[[methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323700
4-methyl-5-(2-methylphenyl)-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione
CID 9322211
methyl-[[5-(2-methylpropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium
CID 9322320
1-methyl-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione
CID 31388003
2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 17407858
2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-phenylphthalazin-1-one
CID 36697142
5-cyclopropyl-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 27392470
3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 35946259
1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]butan-2-ol
CID 111105745
5-(3,4-dimethoxyphenyl)-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione
CID 55430163
2-[[4-[[benzhydryl(methyl)amino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 17475911
3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione
CID 46664888

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione (CID 9322302) is 3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione is CCCSc1nn(CN(C)Cc2cnn(-c3ccccc3)c2)c(=S)s1.
What is the InChIKey of 3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione?
The InChIKey is HRIZSFAWWXPHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S3/c1-3-9-24-16-19-22(17(23)25-16)13-20(2)11-14-10-18-21(12-14)15-7-5-4-6-8-15/h4-8,10,12H,3,9,11,13H2,1-2H3.
What are the key properties of 3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione?
3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione has a molecular weight of 391.59 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 9322302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).