(1-aminocyclohexa-2,4-dien-1-yl)urea

C7H11N3O — CID 21247398

IUPAC(1-aminocyclohexa-2,4-dien-1-yl)urea
SMILESNC(=O)NC1(N)C=CC=CC1
InChIInChI=1S/C7H11N3O/c8-6(11)10-7(9)4-2-1-3-5-7/h1-4H,5,9H2,(H3,8,10,11)
InChIKeyIXZILDIHBJFSME-UHFFFAOYSA-N
MW153.18 g/mol
LogP-0.17
Rot. Bonds1

About (1-aminocyclohexa-2,4-dien-1-yl)urea

(1-aminocyclohexa-2,4-dien-1-yl)urea (PubChem CID 21247398) has the molecular formula C7H11N3O and a molecular weight of 153.18 g/mol. Its IUPAC name is (1-aminocyclohexa-2,4-dien-1-yl)urea.

Molecular Properties

Compound Name(1-aminocyclohexa-2,4-dien-1-yl)urea
PubChem CID21247398
Molecular FormulaC7H11N3O
Molecular Weight153.18 g/mol
Exact Mass153.09
IUPAC Name(1-aminocyclohexa-2,4-dien-1-yl)urea
SMILESNC(=O)NC1(N)C=CC=CC1
InChIInChI=1S/C7H11N3O/c8-6(11)10-7(9)4-2-1-3-5-7/h1-4H,5,9H2,(H3,8,10,11)
InChIKeyIXZILDIHBJFSME-UHFFFAOYSA-N
XLogP-0.17
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1-aminocyclohexa-2,4-dien-1-yl)urea 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-aminocyclohexa-2,4-dien-1-yl)urea?
The IUPAC name of (1-aminocyclohexa-2,4-dien-1-yl)urea (CID 21247398) is (1-aminocyclohexa-2,4-dien-1-yl)urea.
What is the SMILES notation for (1-aminocyclohexa-2,4-dien-1-yl)urea?
The canonical SMILES for (1-aminocyclohexa-2,4-dien-1-yl)urea is NC(=O)NC1(N)C=CC=CC1.
What is the InChIKey of (1-aminocyclohexa-2,4-dien-1-yl)urea?
The InChIKey is IXZILDIHBJFSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O/c8-6(11)10-7(9)4-2-1-3-5-7/h1-4H,5,9H2,(H3,8,10,11).
What are the key properties of (1-aminocyclohexa-2,4-dien-1-yl)urea?
(1-aminocyclohexa-2,4-dien-1-yl)urea has a molecular weight of 153.18 g/mol, XLogP of -0.17, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclohexa-2,4-dien-1-yl)urea is sourced from PubChem (CID 21247398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).