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

C18H24N5S3+ — CID 9322320

IUPACmethyl-[[5-(2-methylpropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium
SMILESCC(C)CSc1nn(C[NH+](C)Cc2cnn(-c3ccccc3)c2)c(=S)s1
InChIInChI=1S/C18H23N5S3/c1-14(2)12-25-17-20-23(18(24)26-17)13-21(3)10-15-9-19-22(11-15)16-7-5-4-6-8-16/h4-9,11,14H,10,12-13H2,1-3H3/p+1
InChIKeyRNGRQIIUIPWCHX-UHFFFAOYSA-O
MW406.63 g/mol
LogP3.28
Rot. Bonds8

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

methyl-[[5-(2-methylpropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium (PubChem CID 9322320) has the molecular formula C18H24N5S3+ and a molecular weight of 406.63 g/mol. Its IUPAC name is methyl-[[5-(2-methylpropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium.

Molecular Properties

Compound Namemethyl-[[5-(2-methylpropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium
PubChem CID9322320
Molecular FormulaC18H24N5S3+
Molecular Weight406.63 g/mol
Exact Mass406.12
IUPAC Namemethyl-[[5-(2-methylpropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium
SMILESCC(C)CSc1nn(C[NH+](C)Cc2cnn(-c3ccccc3)c2)c(=S)s1
InChIInChI=1S/C18H23N5S3/c1-14(2)12-25-17-20-23(18(24)26-17)13-21(3)10-15-9-19-22(11-15)16-7-5-4-6-8-16/h4-9,11,14H,10,12-13H2,1-3H3/p+1
InChIKeyRNGRQIIUIPWCHX-UHFFFAOYSA-O
XLogP3.28
TPSA40.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.63
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione
CID 9322302
methyl-[[4-methyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium
CID 9322219
(1,3-diphenylpyrazol-4-yl)methyl-methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium
CID 9331807
methyl-[[5-[(2-oxopyrrolidin-1-yl)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium
CID 9322310
methyl-[(1-phenylpyrazol-4-yl)methyl]-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]azanium
CID 9322412
2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]propan-1-amine
CID 60760084
5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 87009329
3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazole-2-thione
CID 9284820
2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid
CID 64915312
2-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-ol
CID 113244502
1-phenyl-4-propylpyrazole
CID 12902534
methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium
CID 9321921

Frequently Asked Questions

What is the IUPAC name of methyl-[[5-(2-methylpropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium?
The IUPAC name of methyl-[[5-(2-methylpropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium (CID 9322320) is methyl-[[5-(2-methylpropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium.
What is the SMILES notation for methyl-[[5-(2-methylpropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium?
The canonical SMILES for methyl-[[5-(2-methylpropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium is CC(C)CSc1nn(C[NH+](C)Cc2cnn(-c3ccccc3)c2)c(=S)s1.
What is the InChIKey of methyl-[[5-(2-methylpropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium?
The InChIKey is RNGRQIIUIPWCHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N5S3/c1-14(2)12-25-17-20-23(18(24)26-17)13-21(3)10-15-9-19-22(11-15)16-7-5-4-6-8-16/h4-9,11,14H,10,12-13H2,1-3H3/p+1.
What are the key properties of methyl-[[5-(2-methylpropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium?
methyl-[[5-(2-methylpropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium has a molecular weight of 406.63 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[5-(2-methylpropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium is sourced from PubChem (CID 9322320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).