[amino-[4-[amino(azaniumylidene)methyl]sulfanyl-1-methyl-2,5-dioxopyrrol-3-yl]sulfanylmethylidene]azanium

C7H11N5O2S2+2 — CID 58456658

IUPAC[amino-[4-[amino(azaniumylidene)methyl]sulfanyl-1-methyl-2,5-dioxopyrrol-3-yl]sulfanylmethylidene]azanium
SMILESCN1C(=O)C(SC(N)=[NH2+])=C(SC(N)=[NH2+])C1=O
InChIInChI=1S/C7H9N5O2S2/c1-12-4(13)2(15-6(8)9)3(5(12)14)16-7(10)11/h1H3,(H3,8,9)(H3,10,11)/p+2
InChIKeyJDFFUGBYHJSUHT-UHFFFAOYSA-P
MW261.33 g/mol
LogP-4.19
Rot. Bonds2

About [amino-[4-[amino(azaniumylidene)methyl]sulfanyl-1-methyl-2,5-dioxopyrrol-3-yl]sulfanylmethylidene]azanium

[amino-[4-[amino(azaniumylidene)methyl]sulfanyl-1-methyl-2,5-dioxopyrrol-3-yl]sulfanylmethylidene]azanium (PubChem CID 58456658) has the molecular formula C7H11N5O2S2+2 and a molecular weight of 261.33 g/mol. Its IUPAC name is [amino-[4-[amino(azaniumylidene)methyl]sulfanyl-1-methyl-2,5-dioxopyrrol-3-yl]sulfanylmethylidene]azanium.

Molecular Properties

Compound Name[amino-[4-[amino(azaniumylidene)methyl]sulfanyl-1-methyl-2,5-dioxopyrrol-3-yl]sulfanylmethylidene]azanium
PubChem CID58456658
Molecular FormulaC7H11N5O2S2+2
Molecular Weight261.33 g/mol
Exact Mass261.03
IUPAC Name[amino-[4-[amino(azaniumylidene)methyl]sulfanyl-1-methyl-2,5-dioxopyrrol-3-yl]sulfanylmethylidene]azanium
SMILESCN1C(=O)C(SC(N)=[NH2+])=C(SC(N)=[NH2+])C1=O
InChIInChI=1S/C7H9N5O2S2/c1-12-4(13)2(15-6(8)9)3(5(12)14)16-7(10)11/h1H3,(H3,8,9)(H3,10,11)/p+2
InChIKeyJDFFUGBYHJSUHT-UHFFFAOYSA-P
XLogP-4.19
TPSA140.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 5-4.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [amino-[4-[amino(azaniumylidene)methyl]sulfanyl-1-methyl-2,5-dioxopyrrol-3-yl]sulfanylmethylidene]azanium?
The IUPAC name of [amino-[4-[amino(azaniumylidene)methyl]sulfanyl-1-methyl-2,5-dioxopyrrol-3-yl]sulfanylmethylidene]azanium (CID 58456658) is [amino-[4-[amino(azaniumylidene)methyl]sulfanyl-1-methyl-2,5-dioxopyrrol-3-yl]sulfanylmethylidene]azanium.
What is the SMILES notation for [amino-[4-[amino(azaniumylidene)methyl]sulfanyl-1-methyl-2,5-dioxopyrrol-3-yl]sulfanylmethylidene]azanium?
The canonical SMILES for [amino-[4-[amino(azaniumylidene)methyl]sulfanyl-1-methyl-2,5-dioxopyrrol-3-yl]sulfanylmethylidene]azanium is CN1C(=O)C(SC(N)=[NH2+])=C(SC(N)=[NH2+])C1=O.
What is the InChIKey of [amino-[4-[amino(azaniumylidene)methyl]sulfanyl-1-methyl-2,5-dioxopyrrol-3-yl]sulfanylmethylidene]azanium?
The InChIKey is JDFFUGBYHJSUHT-UHFFFAOYSA-P. The full InChI is InChI=1S/C7H9N5O2S2/c1-12-4(13)2(15-6(8)9)3(5(12)14)16-7(10)11/h1H3,(H3,8,9)(H3,10,11)/p+2.
What are the key properties of [amino-[4-[amino(azaniumylidene)methyl]sulfanyl-1-methyl-2,5-dioxopyrrol-3-yl]sulfanylmethylidene]azanium?
[amino-[4-[amino(azaniumylidene)methyl]sulfanyl-1-methyl-2,5-dioxopyrrol-3-yl]sulfanylmethylidene]azanium has a molecular weight of 261.33 g/mol, XLogP of -4.19, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[amino(azaniumylidene)methyl]sulfanyl-1-methyl-2,5-dioxopyrrol-3-yl]sulfanylmethylidene]azanium is sourced from PubChem (CID 58456658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).