1-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-methylurea

C10H14N6O — CID 89220020

IUPAC1-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(/C=N/N=C(N)N)cc1
InChIInChI=1S/C10H14N6O/c1-13-10(17)15-8-4-2-7(3-5-8)6-14-16-9(11)12/h2-6H,1H3,(H4,11,12,16)(H2,13,15,17)/b14-6+
InChIKeyBAVRRFRVNGNFKV-MKMNVTDBSA-N
MW234.26 g/mol
LogP0.05
Rot. Bonds3

About 1-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-methylurea

1-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-methylurea (PubChem CID 89220020) has the molecular formula C10H14N6O and a molecular weight of 234.26 g/mol. Its IUPAC name is 1-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-methylurea
PubChem CID89220020
Molecular FormulaC10H14N6O
Molecular Weight234.26 g/mol
Exact Mass234.12
IUPAC Name1-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(/C=N/N=C(N)N)cc1
InChIInChI=1S/C10H14N6O/c1-13-10(17)15-8-4-2-7(3-5-8)6-14-16-9(11)12/h2-6H,1H3,(H4,11,12,16)(H2,13,15,17)/b14-6+
InChIKeyBAVRRFRVNGNFKV-MKMNVTDBSA-N
XLogP0.05
TPSA117.89 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.05
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-phenylurea
CID 89220059
1-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-phenylurea
CID 148941526
N-[4-[[(Z)-[(2Z)-2-[(4-acetamidophenyl)methylidenehydrazinylidene]-1,2-diaminoethylidene]hydrazinylidene]methyl]phenyl]acetamide
CID 131882450
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea
CID 90261043
4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]benzoic acid
CID 5356929
3-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]prop-2-enoic acid
CID 54041306
2-[(E)-(4-ethylphenyl)methylideneamino]guanidine;hydrochloride
CID 87880634
(2E)-2-(diaminomethylidenehydrazinylidene)-N-(4-ethylphenyl)acetamide
CID 45481384
N-(4-chlorophenyl)-2-(diaminomethylidenehydrazinylidene)acetamide
CID 44531277
2-[(E)-benzylideneamino]guanidine;hydrobromide
CID 75485430
[4-(hydroxyiminomethyl)phenyl]urea
CID 88614645
2-amino-N-[4-(methylcarbamoylamino)phenyl]acetamide
CID 43710915

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-methylurea (CID 89220020) is 1-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(/C=N/N=C(N)N)cc1.
What is the InChIKey of 1-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-methylurea?
The InChIKey is BAVRRFRVNGNFKV-MKMNVTDBSA-N. The full InChI is InChI=1S/C10H14N6O/c1-13-10(17)15-8-4-2-7(3-5-8)6-14-16-9(11)12/h2-6H,1H3,(H4,11,12,16)(H2,13,15,17)/b14-6+.
What are the key properties of 1-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-methylurea?
1-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-methylurea has a molecular weight of 234.26 g/mol, XLogP of 0.05, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-methylurea is sourced from PubChem (CID 89220020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).