bis[2-[amino(azaniumylidene)methyl]sulfanylethyl]-methylazanium trichloride

C7H20Cl3N5S2 — CID 10831329

IUPACbis[2-[amino(azaniumylidene)methyl]sulfanylethyl]-methylazanium trichloride
SMILESC[NH+](CCSC(N)=[NH2+])CCSC(N)=[NH2+].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C7H17N5S2.3ClH/c1-12(2-4-13-6(8)9)3-5-14-7(10)11;;;/h2-5H2,1H3,(H3,8,9)(H3,10,11);3*1H
InChIKeyGTAHSTJTMAABTQ-UHFFFAOYSA-N
MW344.77 g/mol
LogP-13.87
Rot. Bonds6

About bis[2-[amino(azaniumylidene)methyl]sulfanylethyl]-methylazanium trichloride

bis[2-[amino(azaniumylidene)methyl]sulfanylethyl]-methylazanium trichloride (PubChem CID 10831329) has the molecular formula C7H20Cl3N5S2 and a molecular weight of 344.77 g/mol. Its IUPAC name is bis[2-[amino(azaniumylidene)methyl]sulfanylethyl]-methylazanium trichloride.

Molecular Properties

Compound Namebis[2-[amino(azaniumylidene)methyl]sulfanylethyl]-methylazanium trichloride
PubChem CID10831329
Molecular FormulaC7H20Cl3N5S2
Molecular Weight344.77 g/mol
Exact Mass343.02
IUPAC Namebis[2-[amino(azaniumylidene)methyl]sulfanylethyl]-methylazanium trichloride
SMILESC[NH+](CCSC(N)=[NH2+])CCSC(N)=[NH2+].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C7H17N5S2.3ClH/c1-12(2-4-13-6(8)9)3-5-14-7(10)11;;;/h2-5H2,1H3,(H3,8,9)(H3,10,11);3*1H
InChIKeyGTAHSTJTMAABTQ-UHFFFAOYSA-N
XLogP-13.87
TPSA107.66 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 5-13.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-[amino(azaniumylidene)methyl]sulfanylethyl]-methylazanium trichloride?
The IUPAC name of bis[2-[amino(azaniumylidene)methyl]sulfanylethyl]-methylazanium trichloride (CID 10831329) is bis[2-[amino(azaniumylidene)methyl]sulfanylethyl]-methylazanium trichloride.
What is the SMILES notation for bis[2-[amino(azaniumylidene)methyl]sulfanylethyl]-methylazanium trichloride?
The canonical SMILES for bis[2-[amino(azaniumylidene)methyl]sulfanylethyl]-methylazanium trichloride is C[NH+](CCSC(N)=[NH2+])CCSC(N)=[NH2+].[Cl-].[Cl-].[Cl-].
What is the InChIKey of bis[2-[amino(azaniumylidene)methyl]sulfanylethyl]-methylazanium trichloride?
The InChIKey is GTAHSTJTMAABTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N5S2.3ClH/c1-12(2-4-13-6(8)9)3-5-14-7(10)11;;;/h2-5H2,1H3,(H3,8,9)(H3,10,11);3*1H.
What are the key properties of bis[2-[amino(azaniumylidene)methyl]sulfanylethyl]-methylazanium trichloride?
bis[2-[amino(azaniumylidene)methyl]sulfanylethyl]-methylazanium trichloride has a molecular weight of 344.77 g/mol, XLogP of -13.87, 6 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[amino(azaniumylidene)methyl]sulfanylethyl]-methylazanium trichloride is sourced from PubChem (CID 10831329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).