Basic information
- CAS
13514-27-7- Standard SMILES
NC(CSS(=O)(=O)O)=NCCCc1c[nH]c2ccccc12- InChIKey
TZMUWWOOCIMOBN-UHFFFAOYSA-N- Molecular formula
- C13H17N3O3S2
- Average molar mass
- 327.4 g/mol
- Monoisotopic mass
- 327.0711334
Names & identifiers
- Preferred name
- Methanethiol, N-(3-(3-indolyl)propyl)amidino-, hydrogen thiosulfate
- IUPAC
- 3-[3-[(1-amino-2-sulfosulfanylethylidene)amino]propyl]-1H-indole
- English name
- Thiosulfuric acid hydrogen S-[2-[3-(1H-indol-3-yl)propylamino]-2-iminoethyl] ester
- Molecular formula
- C13H17N3O3S2
- Molecular weight
- 327.43
Names & synonyms
13514-27-7NSC 187499BRN 0443633Methanethiol, N-(3-(3-indolyl)propyl)amidino-, hydrogen thiosulfateThiosulfuric acid, S-ester with N-(3-indol-3-ylpropyl)-2-mercaptoacetamidineDTXSID00159264S-((N-(3-(3-Indolyl)propyl)amidino)methyl) hydrogen thiosulfateThiosulfuric acid (H2S2O3), S-(2-imino-2-((3-(1H-indol-3-yl)propyl)amino)ethyl) esterThiosulfuric acid (H2S2O3), S-[2-imino-2-[[3-(1H-indol-3-yl)propyl]amino]ethyl] esterS-[[N-[3-(3-Indolyl)propyl]amidino]methyl] hydrogen thiosulfateRefChem:352453DTXCID6081755
Show more names
Thioschwefelsaeure-S-(2--2-imino-ethylester)
Thiosulfuric acid, S-ester with N-(3-indol-3-ylpropyl)-2-mercaptoacetamidine (8CI)Thiosulfuric acid (H2S2O3), S-(2-imino-2-((3-(1H-indol-3-yl)propyl)amino)ethyl) ester (9CI)3-[3-[(1-amino-2-sulfosulfanylethylidene)amino]propyl]-1H-indoleNSC187499s-[(2z)-2-amino-2-{[3-(1h-indol-3-yl)propyl]imino}ethyl] hydrogen sulfurothioateThiosulfuric acid hydrogen S-[2-[3-(1H-indol-3-yl)propylamino]-2-iminoethyl] esterWLN: T56 BMJ D3MYUM&1SSWQNSC-187499
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 142 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 462
Physicochemical properties
- Density
- 1.467 · 1.467±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 17.298 · 17.298±0.30(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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