[amino-[[4-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,5-dimethylphenyl]methylsulfanyl]methylidene]azanium

C12H20N4S2+2 — CID 3717350

IUPAC[amino-[[4-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,5-dimethylphenyl]methylsulfanyl]methylidene]azanium
SMILESCc1cc(CSC(N)=[NH2+])c(C)cc1CSC(N)=[NH2+]
InChIInChI=1S/C12H18N4S2/c1-7-3-10(6-18-12(15)16)8(2)4-9(7)5-17-11(13)14/h3-4H,5-6H2,1-2H3,(H3,13,14)(H3,15,16)/p+2
InChIKeyMVXKEWOQELXFTO-UHFFFAOYSA-P
MW284.45 g/mol
LogP-1.08
Rot. Bonds4

About [amino-[[4-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,5-dimethylphenyl]methylsulfanyl]methylidene]azanium

[amino-[[4-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,5-dimethylphenyl]methylsulfanyl]methylidene]azanium (PubChem CID 3717350) has the molecular formula C12H20N4S2+2 and a molecular weight of 284.45 g/mol. Its IUPAC name is [amino-[[4-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,5-dimethylphenyl]methylsulfanyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[[4-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,5-dimethylphenyl]methylsulfanyl]methylidene]azanium
PubChem CID3717350
Molecular FormulaC12H20N4S2+2
Molecular Weight284.45 g/mol
Exact Mass284.11
IUPAC Name[amino-[[4-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,5-dimethylphenyl]methylsulfanyl]methylidene]azanium
SMILESCc1cc(CSC(N)=[NH2+])c(C)cc1CSC(N)=[NH2+]
InChIInChI=1S/C12H18N4S2/c1-7-3-10(6-18-12(15)16)8(2)4-9(7)5-17-11(13)14/h3-4H,5-6H2,1-2H3,(H3,13,14)(H3,15,16)/p+2
InChIKeyMVXKEWOQELXFTO-UHFFFAOYSA-P
XLogP-1.08
TPSA103.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 5-1.08
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-[[4-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,5-dimethylphenyl]methylsulfanyl]methylidene]azanium?
The IUPAC name of [amino-[[4-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,5-dimethylphenyl]methylsulfanyl]methylidene]azanium (CID 3717350) is [amino-[[4-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,5-dimethylphenyl]methylsulfanyl]methylidene]azanium.
What is the SMILES notation for [amino-[[4-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,5-dimethylphenyl]methylsulfanyl]methylidene]azanium?
The canonical SMILES for [amino-[[4-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,5-dimethylphenyl]methylsulfanyl]methylidene]azanium is Cc1cc(CSC(N)=[NH2+])c(C)cc1CSC(N)=[NH2+].
What is the InChIKey of [amino-[[4-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,5-dimethylphenyl]methylsulfanyl]methylidene]azanium?
The InChIKey is MVXKEWOQELXFTO-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H18N4S2/c1-7-3-10(6-18-12(15)16)8(2)4-9(7)5-17-11(13)14/h3-4H,5-6H2,1-2H3,(H3,13,14)(H3,15,16)/p+2.
What are the key properties of [amino-[[4-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,5-dimethylphenyl]methylsulfanyl]methylidene]azanium?
[amino-[[4-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,5-dimethylphenyl]methylsulfanyl]methylidene]azanium has a molecular weight of 284.45 g/mol, XLogP of -1.08, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[[4-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,5-dimethylphenyl]methylsulfanyl]methylidene]azanium is sourced from PubChem (CID 3717350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).