methyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate

C10H14N6O2 — CID 168605433

IUPACmethyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(/N=C(\N)N=C(N)N)cc1
InChIInChI=1S/C10H14N6O2/c1-18-10(17)15-7-4-2-6(3-5-7)14-9(13)16-8(11)12/h2-5H,1H3,(H,15,17)(H6,11,12,13,14,16)
InChIKeyJMJUOQYSPBGIGA-UHFFFAOYSA-N
MW250.26 g/mol
LogP0.08
Rot. Bonds2

About methyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate

methyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate (PubChem CID 168605433) has the molecular formula C10H14N6O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is methyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate
PubChem CID168605433
Molecular FormulaC10H14N6O2
Molecular Weight250.26 g/mol
Exact Mass250.12
IUPAC Namemethyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(/N=C(\N)N=C(N)N)cc1
InChIInChI=1S/C10H14N6O2/c1-18-10(17)15-7-4-2-6(3-5-7)14-9(13)16-8(11)12/h2-5H,1H3,(H,15,17)(H6,11,12,13,14,16)
InChIKeyJMJUOQYSPBGIGA-UHFFFAOYSA-N
XLogP0.08
TPSA141.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate
CID 168600995
1-(diaminomethylidene)-2-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]guanidine
CID 168602860
methyl N-(4-azidophenyl)carbamate
CID 142621312
[N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamate
CID 68500642
N-[4-[[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]phenyl]acetamide
CID 54149924
tert-butyl N-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]carbamate
CID 168603396
tert-butyl N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chlorophenyl]carbamate
CID 168603882
dimethyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
CID 168605054
methyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate
CID 168605167
ethyl 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetate
CID 168605980
2-(4-bromophenyl)-1-(diaminomethylidene)guanidine
CID 29665
methyl N-(4-sulfanylphenyl)carbamate
CID 603048

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate (CID 168605433) is methyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate is COC(=O)Nc1ccc(/N=C(\N)N=C(N)N)cc1.
What is the InChIKey of methyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate?
The InChIKey is JMJUOQYSPBGIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2/c1-18-10(17)15-7-4-2-6(3-5-7)14-9(13)16-8(11)12/h2-5H,1H3,(H,15,17)(H6,11,12,13,14,16).
What are the key properties of methyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate?
methyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate has a molecular weight of 250.26 g/mol, XLogP of 0.08, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate is sourced from PubChem (CID 168605433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).