dimethyl-[3-[(2-methylsulfanyl-1,3-benzothiazol-3-ium-6-carbonyl)amino]propyl]azanium

C14H21N3OS2+2 — CID 171634603

IUPACdimethyl-[3-[(2-methylsulfanyl-1,3-benzothiazol-3-ium-6-carbonyl)amino]propyl]azanium
SMILESCSc1[nH+]c2ccc(C(=O)NCCC[NH+](C)C)cc2s1
InChIInChI=1S/C14H19N3OS2/c1-17(2)8-4-7-15-13(18)10-5-6-11-12(9-10)20-14(16-11)19-3/h5-6,9H,4,7-8H2,1-3H3,(H,15,18)/p+2
InChIKeyPVJGNJQUZYVVIT-UHFFFAOYSA-P
MW311.48 g/mol
LogP0.70
Rot. Bonds6

About dimethyl-[3-[(2-methylsulfanyl-1,3-benzothiazol-3-ium-6-carbonyl)amino]propyl]azanium

dimethyl-[3-[(2-methylsulfanyl-1,3-benzothiazol-3-ium-6-carbonyl)amino]propyl]azanium (PubChem CID 171634603) has the molecular formula C14H21N3OS2+2 and a molecular weight of 311.48 g/mol. Its IUPAC name is dimethyl-[3-[(2-methylsulfanyl-1,3-benzothiazol-3-ium-6-carbonyl)amino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-[(2-methylsulfanyl-1,3-benzothiazol-3-ium-6-carbonyl)amino]propyl]azanium
PubChem CID171634603
Molecular FormulaC14H21N3OS2+2
Molecular Weight311.48 g/mol
Exact Mass311.11
IUPAC Namedimethyl-[3-[(2-methylsulfanyl-1,3-benzothiazol-3-ium-6-carbonyl)amino]propyl]azanium
SMILESCSc1[nH+]c2ccc(C(=O)NCCC[NH+](C)C)cc2s1
InChIInChI=1S/C14H19N3OS2/c1-17(2)8-4-7-15-13(18)10-5-6-11-12(9-10)20-14(16-11)19-3/h5-6,9H,4,7-8H2,1-3H3,(H,15,18)/p+2
InChIKeyPVJGNJQUZYVVIT-UHFFFAOYSA-P
XLogP0.70
TPSA47.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.48
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dimethyl-[3-[(2-methylsulfanyl-1,3-benzothiazol-3-ium-6-carbonyl)amino]propyl]azanium with MolForge

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Related Compounds

3-[[4-[3-(dimethylazaniumyl)propylcarbamoyl]benzoyl]amino]propyl-dimethylazanium
CID 2164611
3-[(3-chloro-4-methylbenzoyl)amino]propyl-dimethylazanium
CID 2261401
dimethyl-[3-[(3,4,5-trimethoxybenzoyl)amino]propyl]azanium
CID 2315963
4-methylsulfanyl-N-(3-sulfamoylpropyl)benzamide
CID 112733928
3-[(5-bromo-2-hydroxybenzoyl)amino]propyl-dimethylazanium
CID 7188682
4-fluoro-3-methyl-N-(4-methylsulfanylbutyl)benzamide
CID 115635798
2-[(3-chlorobenzoyl)amino]ethyl-dimethylazanium chloride
CID 18531817
3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide
CID 103957170
2-[(4-methoxybenzoyl)amino]ethyl-dimethylazanium
CID 7458489
4-bromo-N-(3-methylsulfanylpropyl)benzamide
CID 63959814
2-[(2,3-dithiophen-2-ylquinoxaline-6-carbonyl)amino]ethyl-dimethylazanium
CID 3713317
3-[[3-[(3,4-dichlorophenyl)methoxy]benzoyl]amino]propyl-dimethylazanium
CID 8815091

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[(2-methylsulfanyl-1,3-benzothiazol-3-ium-6-carbonyl)amino]propyl]azanium?
The IUPAC name of dimethyl-[3-[(2-methylsulfanyl-1,3-benzothiazol-3-ium-6-carbonyl)amino]propyl]azanium (CID 171634603) is dimethyl-[3-[(2-methylsulfanyl-1,3-benzothiazol-3-ium-6-carbonyl)amino]propyl]azanium.
What is the SMILES notation for dimethyl-[3-[(2-methylsulfanyl-1,3-benzothiazol-3-ium-6-carbonyl)amino]propyl]azanium?
The canonical SMILES for dimethyl-[3-[(2-methylsulfanyl-1,3-benzothiazol-3-ium-6-carbonyl)amino]propyl]azanium is CSc1[nH+]c2ccc(C(=O)NCCC[NH+](C)C)cc2s1.
What is the InChIKey of dimethyl-[3-[(2-methylsulfanyl-1,3-benzothiazol-3-ium-6-carbonyl)amino]propyl]azanium?
The InChIKey is PVJGNJQUZYVVIT-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H19N3OS2/c1-17(2)8-4-7-15-13(18)10-5-6-11-12(9-10)20-14(16-11)19-3/h5-6,9H,4,7-8H2,1-3H3,(H,15,18)/p+2.
What are the key properties of dimethyl-[3-[(2-methylsulfanyl-1,3-benzothiazol-3-ium-6-carbonyl)amino]propyl]azanium?
dimethyl-[3-[(2-methylsulfanyl-1,3-benzothiazol-3-ium-6-carbonyl)amino]propyl]azanium has a molecular weight of 311.48 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[(2-methylsulfanyl-1,3-benzothiazol-3-ium-6-carbonyl)amino]propyl]azanium is sourced from PubChem (CID 171634603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).