[amino-[[3-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]methylidene]azanium

C13H22N4S2+2 — CID 3808179

IUPAC[amino-[[3-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]methylidene]azanium
SMILESCc1cc(C)c(CSC(N)=[NH2+])c(C)c1CSC(N)=[NH2+]
InChIInChI=1S/C13H20N4S2/c1-7-4-8(2)11(6-19-13(16)17)9(3)10(7)5-18-12(14)15/h4H,5-6H2,1-3H3,(H3,14,15)(H3,16,17)/p+2
InChIKeyJTFHJACDFMAMNL-UHFFFAOYSA-P
MW298.48 g/mol
LogP-0.77
Rot. Bonds4

About [amino-[[3-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]methylidene]azanium

[amino-[[3-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]methylidene]azanium (PubChem CID 3808179) has the molecular formula C13H22N4S2+2 and a molecular weight of 298.48 g/mol. Its IUPAC name is [amino-[[3-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[[3-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]methylidene]azanium
PubChem CID3808179
Molecular FormulaC13H22N4S2+2
Molecular Weight298.48 g/mol
Exact Mass298.13
IUPAC Name[amino-[[3-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]methylidene]azanium
SMILESCc1cc(C)c(CSC(N)=[NH2+])c(C)c1CSC(N)=[NH2+]
InChIInChI=1S/C13H20N4S2/c1-7-4-8(2)11(6-19-13(16)17)9(3)10(7)5-18-12(14)15/h4H,5-6H2,1-3H3,(H3,14,15)(H3,16,17)/p+2
InChIKeyJTFHJACDFMAMNL-UHFFFAOYSA-P
XLogP-0.77
TPSA103.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
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 [amino-[[3-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]methylidene]azanium?
The IUPAC name of [amino-[[3-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]methylidene]azanium (CID 3808179) is [amino-[[3-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]methylidene]azanium.
What is the SMILES notation for [amino-[[3-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]methylidene]azanium?
The canonical SMILES for [amino-[[3-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]methylidene]azanium is Cc1cc(C)c(CSC(N)=[NH2+])c(C)c1CSC(N)=[NH2+].
What is the InChIKey of [amino-[[3-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]methylidene]azanium?
The InChIKey is JTFHJACDFMAMNL-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H20N4S2/c1-7-4-8(2)11(6-19-13(16)17)9(3)10(7)5-18-12(14)15/h4H,5-6H2,1-3H3,(H3,14,15)(H3,16,17)/p+2.
What are the key properties of [amino-[[3-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]methylidene]azanium?
[amino-[[3-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]methylidene]azanium has a molecular weight of 298.48 g/mol, XLogP of -0.77, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[[3-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]methylidene]azanium is sourced from PubChem (CID 3808179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).