1-(diaminomethylidene)-3-phenylurea

C8H10N4O — CID 3052210

IUPAC1-(diaminomethylidene)-3-phenylurea
SMILESNC(N)=NC(=O)Nc1ccccc1
InChIInChI=1S/C8H10N4O/c9-7(10)12-8(13)11-6-4-2-1-3-5-6/h1-5H,(H5,9,10,11,12,13)
InChIKeyAKLIBMCMOOPIEM-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.49
Rot. Bonds1

About 1-(diaminomethylidene)-3-phenylurea

1-(diaminomethylidene)-3-phenylurea (PubChem CID 3052210) has the molecular formula C8H10N4O and a molecular weight of 178.19 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-phenylurea.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-phenylurea
PubChem CID3052210
Molecular FormulaC8H10N4O
Molecular Weight178.19 g/mol
Exact Mass178.09
IUPAC Name1-(diaminomethylidene)-3-phenylurea
SMILESNC(N)=NC(=O)Nc1ccccc1
InChIInChI=1S/C8H10N4O/c9-7(10)12-8(13)11-6-4-2-1-3-5-6/h1-5H,(H5,9,10,11,12,13)
InChIKeyAKLIBMCMOOPIEM-UHFFFAOYSA-N
XLogP0.49
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(diaminomethylidene)-3-phenylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-phenylurea?
The IUPAC name of 1-(diaminomethylidene)-3-phenylurea (CID 3052210) is 1-(diaminomethylidene)-3-phenylurea.
What is the SMILES notation for 1-(diaminomethylidene)-3-phenylurea?
The canonical SMILES for 1-(diaminomethylidene)-3-phenylurea is NC(N)=NC(=O)Nc1ccccc1.
What is the InChIKey of 1-(diaminomethylidene)-3-phenylurea?
The InChIKey is AKLIBMCMOOPIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O/c9-7(10)12-8(13)11-6-4-2-1-3-5-6/h1-5H,(H5,9,10,11,12,13).
What are the key properties of 1-(diaminomethylidene)-3-phenylurea?
1-(diaminomethylidene)-3-phenylurea has a molecular weight of 178.19 g/mol, XLogP of 0.49, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-phenylurea is sourced from PubChem (CID 3052210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).