(1,5-diaminocyclohexa-2,4-dien-1-yl)urea

C7H12N4O — CID 139682281

IUPAC(1,5-diaminocyclohexa-2,4-dien-1-yl)urea
SMILESNC(=O)NC1(N)C=CC=C(N)C1
InChIInChI=1S/C7H12N4O/c8-5-2-1-3-7(10,4-5)11-6(9)12/h1-3H,4,8,10H2,(H3,9,11,12)
InChIKeyHGSGDYNJNFRWBV-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.89
Rot. Bonds1

About (1,5-diaminocyclohexa-2,4-dien-1-yl)urea

(1,5-diaminocyclohexa-2,4-dien-1-yl)urea (PubChem CID 139682281) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is (1,5-diaminocyclohexa-2,4-dien-1-yl)urea.

Molecular Properties

Compound Name(1,5-diaminocyclohexa-2,4-dien-1-yl)urea
PubChem CID139682281
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name(1,5-diaminocyclohexa-2,4-dien-1-yl)urea
SMILESNC(=O)NC1(N)C=CC=C(N)C1
InChIInChI=1S/C7H12N4O/c8-5-2-1-3-7(10,4-5)11-6(9)12/h1-3H,4,8,10H2,(H3,9,11,12)
InChIKeyHGSGDYNJNFRWBV-UHFFFAOYSA-N
XLogP-0.89
TPSA107.16 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,5-diaminocyclohexa-2,4-dien-1-yl)urea?
The IUPAC name of (1,5-diaminocyclohexa-2,4-dien-1-yl)urea (CID 139682281) is (1,5-diaminocyclohexa-2,4-dien-1-yl)urea.
What is the SMILES notation for (1,5-diaminocyclohexa-2,4-dien-1-yl)urea?
The canonical SMILES for (1,5-diaminocyclohexa-2,4-dien-1-yl)urea is NC(=O)NC1(N)C=CC=C(N)C1.
What is the InChIKey of (1,5-diaminocyclohexa-2,4-dien-1-yl)urea?
The InChIKey is HGSGDYNJNFRWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c8-5-2-1-3-7(10,4-5)11-6(9)12/h1-3H,4,8,10H2,(H3,9,11,12).
What are the key properties of (1,5-diaminocyclohexa-2,4-dien-1-yl)urea?
(1,5-diaminocyclohexa-2,4-dien-1-yl)urea has a molecular weight of 168.20 g/mol, XLogP of -0.89, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-diaminocyclohexa-2,4-dien-1-yl)urea is sourced from PubChem (CID 139682281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).