1-(diaminomethylidene)-2-[3-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)phenyl]guanidine

C12H16N8O2 — CID 168605337

IUPAC1-(diaminomethylidene)-2-[3-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)phenyl]guanidine
SMILESCn1c(=O)n(-c2cccc(/N=C(\N)N=C(N)N)c2)c(=O)n1C
InChIInChI=1S/C12H16N8O2/c1-18-11(21)20(12(22)19(18)2)8-5-3-4-7(6-8)16-10(15)17-9(13)14/h3-6H,1-2H3,(H6,13,14,15,16,17)
InChIKeyVRBHIYSNGUGRSA-UHFFFAOYSA-N
MW304.31 g/mol
LogP-1.91
Rot. Bonds2

About 1-(diaminomethylidene)-2-[3-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)phenyl]guanidine

1-(diaminomethylidene)-2-[3-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)phenyl]guanidine (PubChem CID 168605337) has the molecular formula C12H16N8O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[3-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[3-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)phenyl]guanidine
PubChem CID168605337
Molecular FormulaC12H16N8O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name1-(diaminomethylidene)-2-[3-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)phenyl]guanidine
SMILESCn1c(=O)n(-c2cccc(/N=C(\N)N=C(N)N)c2)c(=O)n1C
InChIInChI=1S/C12H16N8O2/c1-18-11(21)20(12(22)19(18)2)8-5-3-4-7(6-8)16-10(15)17-9(13)14/h3-6H,1-2H3,(H6,13,14,15,16,17)
InChIKeyVRBHIYSNGUGRSA-UHFFFAOYSA-N
XLogP-1.91
TPSA151.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 5-1.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(diaminomethylidene)-2-[3-(4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]guanidine
CID 168605462
1-(diaminomethylidene)-2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]guanidine
CID 168603317
1-(diaminomethylidene)-2-(3-methylsulfanylphenyl)guanidine
CID 6342932
2-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetic acid
CID 168601741
N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-4-tert-butylbenzamide
CID 168603567
1-(diaminomethylidene)-2-(3-piperidin-1-ylsulfonylphenyl)guanidine
CID 168602495
1-(diaminomethylidene)-2-(2,3-dimethyl-1,4-dioxophthalazin-5-yl)guanidine
CID 168605481
1-(diaminomethylidene)-2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]guanidine
CID 168602189
1-(diaminomethylidene)-2-(2-methyl-1,3-dihydroisoindol-5-yl)guanidine
CID 168605115
1-(diaminomethylidene)-2-(1-methyl-2-oxo-3,4-dihydroquinazolin-7-yl)guanidine
CID 168604032
1-(diaminomethylidene)-2-[3-(3,4-dimethoxybenzoyl)phenyl]guanidine
CID 168605457
1-(diaminomethylidene)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]guanidine
CID 168603417

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[3-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[3-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)phenyl]guanidine (CID 168605337) is 1-(diaminomethylidene)-2-[3-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[3-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[3-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)phenyl]guanidine is Cn1c(=O)n(-c2cccc(/N=C(\N)N=C(N)N)c2)c(=O)n1C.
What is the InChIKey of 1-(diaminomethylidene)-2-[3-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)phenyl]guanidine?
The InChIKey is VRBHIYSNGUGRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N8O2/c1-18-11(21)20(12(22)19(18)2)8-5-3-4-7(6-8)16-10(15)17-9(13)14/h3-6H,1-2H3,(H6,13,14,15,16,17).
What are the key properties of 1-(diaminomethylidene)-2-[3-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)phenyl]guanidine?
1-(diaminomethylidene)-2-[3-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)phenyl]guanidine has a molecular weight of 304.31 g/mol, XLogP of -1.91, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[3-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)phenyl]guanidine is sourced from PubChem (CID 168605337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).