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

C15H19N4S4+ — CID 9282551

IUPAC1,3-benzothiazol-2-ylmethyl-methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium
SMILESCCCSc1nn(C[NH+](C)Cc2nc3ccccc3s2)c(=S)s1
InChIInChI=1S/C15H18N4S4/c1-3-8-21-14-17-19(15(20)23-14)10-18(2)9-13-16-11-6-4-5-7-12(11)22-13/h4-7H,3,8-10H2,1-2H3/p+1
InChIKeyZSCCYDXDJIDEJE-UHFFFAOYSA-O
MW383.61 g/mol
LogP3.46
Rot. Bonds7

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

1,3-benzothiazol-2-ylmethyl-methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium (PubChem CID 9282551) has the molecular formula C15H19N4S4+ and a molecular weight of 383.61 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium
PubChem CID9282551
Molecular FormulaC15H19N4S4+
Molecular Weight383.61 g/mol
Exact Mass383.05
IUPAC Name1,3-benzothiazol-2-ylmethyl-methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium
SMILESCCCSc1nn(C[NH+](C)Cc2nc3ccccc3s2)c(=S)s1
InChIInChI=1S/C15H18N4S4/c1-3-8-21-14-17-19(15(20)23-14)10-18(2)9-13-16-11-6-4-5-7-12(11)22-13/h4-7H,3,8-10H2,1-2H3/p+1
InChIKeyZSCCYDXDJIDEJE-UHFFFAOYSA-O
XLogP3.46
TPSA35.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.61
LogP ≤ 53.46
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-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione
CID 9244294
1,3-benzothiazol-2-ylmethyl-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
CID 9282578
1,3-benzothiazol-2-ylmethyl-[(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-methylazanium
CID 9282462
[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-(1,3-benzothiazol-2-ylmethyl)-methylazanium
CID 11938525
3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazole-2-thione
CID 9284820
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile
CID 135568626
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 8803257
1,3-benzothiazol-2-ylmethyl-methyl-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8803818
1,3-benzothiazol-2-ylmethyl-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8803348
1,3-benzothiazol-2-ylmethyl-methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]azanium
CID 9282278
2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
CID 118036989

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium (CID 9282551) is 1,3-benzothiazol-2-ylmethyl-methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium is CCCSc1nn(C[NH+](C)Cc2nc3ccccc3s2)c(=S)s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium?
The InChIKey is ZSCCYDXDJIDEJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18N4S4/c1-3-8-21-14-17-19(15(20)23-14)10-18(2)9-13-16-11-6-4-5-7-12(11)22-13/h4-7H,3,8-10H2,1-2H3/p+1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium?
1,3-benzothiazol-2-ylmethyl-methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium has a molecular weight of 383.61 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl-methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium is sourced from PubChem (CID 9282551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).