4-(diaminomethylideneamino)benzamide

C8H10N4O — CID 12818149

IUPAC4-(diaminomethylideneamino)benzamide
SMILESNC(=O)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C8H10N4O/c9-7(13)5-1-3-6(4-2-5)12-8(10)11/h1-4H,(H2,9,13)(H4,10,11,12)
InChIKeyKILXQBIEMYMRQA-UHFFFAOYSA-N
MW178.19 g/mol
LogP-0.31
Rot. Bonds2

About 4-(diaminomethylideneamino)benzamide

4-(diaminomethylideneamino)benzamide (PubChem CID 12818149) has the molecular formula C8H10N4O and a molecular weight of 178.19 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)benzamide.

Molecular Properties

Compound Name4-(diaminomethylideneamino)benzamide
PubChem CID12818149
Molecular FormulaC8H10N4O
Molecular Weight178.19 g/mol
Exact Mass178.09
IUPAC Name4-(diaminomethylideneamino)benzamide
SMILESNC(=O)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C8H10N4O/c9-7(13)5-1-3-6(4-2-5)12-8(10)11/h1-4H,(H2,9,13)(H4,10,11,12)
InChIKeyKILXQBIEMYMRQA-UHFFFAOYSA-N
XLogP-0.31
TPSA107.49 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
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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Related Compounds

2-[4-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine;dihydrochloride
CID 90664982
4-(diaminomethylideneamino)benzoic acid;hydron;chloride
CID 46863877
4-[(1-amino-2-chloroethylidene)amino]benzamide
CID 169369705
4-[(1-amino-2-methylpropylidene)amino]benzamide
CID 63173897
4-[1-(hydroxyamino)ethylideneamino]benzamide
CID 19022969
potassium;benzene-1,4-dicarboxamide;hydride
CID 174539787
2-[3-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine
CID 90644413
N-(4-aminophenyl)-4-(diaminomethylideneamino)benzamide
CID 12925886
3-(diaminomethylideneamino)propyl 4-(diaminomethylideneamino)benzoate
CID 155524176
2-(4-methylphenyl)guanidine;hydrochloride
CID 3028500
azane;2-(4-methylphenyl)guanidine
CID 172751004
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009

Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)benzamide?
The IUPAC name of 4-(diaminomethylideneamino)benzamide (CID 12818149) is 4-(diaminomethylideneamino)benzamide.
What is the SMILES notation for 4-(diaminomethylideneamino)benzamide?
The canonical SMILES for 4-(diaminomethylideneamino)benzamide is NC(=O)c1ccc(N=C(N)N)cc1.
What is the InChIKey of 4-(diaminomethylideneamino)benzamide?
The InChIKey is KILXQBIEMYMRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O/c9-7(13)5-1-3-6(4-2-5)12-8(10)11/h1-4H,(H2,9,13)(H4,10,11,12).
What are the key properties of 4-(diaminomethylideneamino)benzamide?
4-(diaminomethylideneamino)benzamide has a molecular weight of 178.19 g/mol, XLogP of -0.31, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)benzamide is sourced from PubChem (CID 12818149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).