(1E)-1-[amino(nitramido)methylidene]-2,3-bis(4-methylphenyl)guanidine

C16H18N6O2 — CID 11834742

IUPAC(1E)-1-[amino(nitramido)methylidene]-2,3-bis(4-methylphenyl)guanidine
SMILESCc1ccc(/N=C(\N=C(/N)N[N+](=O)[O-])Nc2ccc(C)cc2)cc1
InChIInChI=1S/C16H18N6O2/c1-11-3-7-13(8-4-11)18-16(20-15(17)21-22(23)24)19-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H4,17,18,19,20,21)
InChIKeySBGLPRPTUYMWJH-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.50
Rot. Bonds3

About (1E)-1-[amino(nitramido)methylidene]-2,3-bis(4-methylphenyl)guanidine

(1E)-1-[amino(nitramido)methylidene]-2,3-bis(4-methylphenyl)guanidine (PubChem CID 11834742) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is (1E)-1-[amino(nitramido)methylidene]-2,3-bis(4-methylphenyl)guanidine.

Molecular Properties

Compound Name(1E)-1-[amino(nitramido)methylidene]-2,3-bis(4-methylphenyl)guanidine
PubChem CID11834742
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name(1E)-1-[amino(nitramido)methylidene]-2,3-bis(4-methylphenyl)guanidine
SMILESCc1ccc(/N=C(\N=C(/N)N[N+](=O)[O-])Nc2ccc(C)cc2)cc1
InChIInChI=1S/C16H18N6O2/c1-11-3-7-13(8-4-11)18-16(20-15(17)21-22(23)24)19-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H4,17,18,19,20,21)
InChIKeySBGLPRPTUYMWJH-UHFFFAOYSA-N
XLogP2.50
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1E)-1-[amino(nitramido)methylidene]-3-(4-methylphenyl)thiourea
CID 15323464
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-nitroguanidine
CID 3761015
2-fluoro-1-(4-methylphenyl)guanidine;nitric acid
CID 173196737
2-(4-methylphenyl)guanidine;nitric acid
CID 12910055
1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine
CID 136768349
1-[4-[[amino(nitramido)methylidene]amino]phenyl]-3-cyclohexylurea
CID 11848747
[N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamate
CID 68500642
[N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamodithioate
CID 87476674
2-(4-methylphenyl)-1-[4-[5-[4-[[N'-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine;dihydrochloride
CID 16655491
Selenourea, N,N'-bis(4-methylphenyl)-
CID 6329260
[N'-(4-methylphenyl)carbamimidoyl]urea
CID 135406039
1-(4-chlorophenyl)-2-(4-nitrophenyl)guanidine
CID 135981310

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino(nitramido)methylidene]-2,3-bis(4-methylphenyl)guanidine?
The IUPAC name of (1E)-1-[amino(nitramido)methylidene]-2,3-bis(4-methylphenyl)guanidine (CID 11834742) is (1E)-1-[amino(nitramido)methylidene]-2,3-bis(4-methylphenyl)guanidine.
What is the SMILES notation for (1E)-1-[amino(nitramido)methylidene]-2,3-bis(4-methylphenyl)guanidine?
The canonical SMILES for (1E)-1-[amino(nitramido)methylidene]-2,3-bis(4-methylphenyl)guanidine is Cc1ccc(/N=C(\N=C(/N)N[N+](=O)[O-])Nc2ccc(C)cc2)cc1.
What is the InChIKey of (1E)-1-[amino(nitramido)methylidene]-2,3-bis(4-methylphenyl)guanidine?
The InChIKey is SBGLPRPTUYMWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-11-3-7-13(8-4-11)18-16(20-15(17)21-22(23)24)19-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H4,17,18,19,20,21).
What are the key properties of (1E)-1-[amino(nitramido)methylidene]-2,3-bis(4-methylphenyl)guanidine?
(1E)-1-[amino(nitramido)methylidene]-2,3-bis(4-methylphenyl)guanidine has a molecular weight of 326.36 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino(nitramido)methylidene]-2,3-bis(4-methylphenyl)guanidine is sourced from PubChem (CID 11834742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).