[2-hydroxy-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium chloride

C9H19ClN4OS2 — CID 110190376

IUPAC[2-hydroxy-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium chloride
SMILESCNc1nnc(SCC(O)C[N+](C)(C)C)s1.[Cl-]
InChIInChI=1S/C9H19N4OS2.ClH/c1-10-8-11-12-9(16-8)15-6-7(14)5-13(2,3)4;/h7,14H,5-6H2,1-4H3,(H,10,11);1H/q+1;/p-1
InChIKeyKLTMLGVBYYBQBK-UHFFFAOYSA-M
MW298.87 g/mol
LogP-2.26
Rot. Bonds6

About [2-hydroxy-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium chloride

[2-hydroxy-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium chloride (PubChem CID 110190376) has the molecular formula C9H19ClN4OS2 and a molecular weight of 298.87 g/mol. Its IUPAC name is [2-hydroxy-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[2-hydroxy-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium chloride
PubChem CID110190376
Molecular FormulaC9H19ClN4OS2
Molecular Weight298.87 g/mol
Exact Mass298.07
IUPAC Name[2-hydroxy-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium chloride
SMILESCNc1nnc(SCC(O)C[N+](C)(C)C)s1.[Cl-]
InChIInChI=1S/C9H19N4OS2.ClH/c1-10-8-11-12-9(16-8)15-6-7(14)5-13(2,3)4;/h7,14H,5-6H2,1-4H3,(H,10,11);1H/q+1;/p-1
InChIKeyKLTMLGVBYYBQBK-UHFFFAOYSA-M
XLogP-2.26
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.87
LogP ≤ 5-2.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3-[[5-[[5-[2-hydroxy-3-(trimethylazaniumyl)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium
CID 166046345
2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylethanol
CID 71901728
5-ethylsulfanyl-N-methyl-1,3,4-thiadiazol-2-amine
CID 6453071
N-methyl-5-(nitromethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 131089595
5-butylsulfanyl-N-methyl-1,3,4-thiadiazol-2-amine
CID 14601483
3-[[5-(2,3-dihydroxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol
CID 15144528
N-carbamoyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 110186338
3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol
CID 78912038
3-[(5-bromo-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol
CID 79682618
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 41457712
5-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 124609482
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methoxyphenoxy)propan-2-ol
CID 30661617

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium chloride?
The IUPAC name of [2-hydroxy-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium chloride (CID 110190376) is [2-hydroxy-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium chloride.
What is the SMILES notation for [2-hydroxy-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium chloride?
The canonical SMILES for [2-hydroxy-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium chloride is CNc1nnc(SCC(O)C[N+](C)(C)C)s1.[Cl-].
What is the InChIKey of [2-hydroxy-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium chloride?
The InChIKey is KLTMLGVBYYBQBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19N4OS2.ClH/c1-10-8-11-12-9(16-8)15-6-7(14)5-13(2,3)4;/h7,14H,5-6H2,1-4H3,(H,10,11);1H/q+1;/p-1.
What are the key properties of [2-hydroxy-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium chloride?
[2-hydroxy-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium chloride has a molecular weight of 298.87 g/mol, XLogP of -2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium chloride is sourced from PubChem (CID 110190376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).