[4-(aminomethylimino)cyclohexa-1,5-dien-1-yl]urea

C8H12N4O — CID 141109200

IUPAC[4-(aminomethylimino)cyclohexa-1,5-dien-1-yl]urea
SMILESNCN=C1C=CC(NC(N)=O)=CC1
InChIInChI=1S/C8H12N4O/c9-5-11-6-1-3-7(4-2-6)12-8(10)13/h1,3-4H,2,5,9H2,(H3,10,12,13)
InChIKeyVNPKWMXPQKGZMZ-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.14
Rot. Bonds2

About [4-(aminomethylimino)cyclohexa-1,5-dien-1-yl]urea

[4-(aminomethylimino)cyclohexa-1,5-dien-1-yl]urea (PubChem CID 141109200) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is [4-(aminomethylimino)cyclohexa-1,5-dien-1-yl]urea.

Molecular Properties

Compound Name[4-(aminomethylimino)cyclohexa-1,5-dien-1-yl]urea
PubChem CID141109200
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name[4-(aminomethylimino)cyclohexa-1,5-dien-1-yl]urea
SMILESNCN=C1C=CC(NC(N)=O)=CC1
InChIInChI=1S/C8H12N4O/c9-5-11-6-1-3-7(4-2-6)12-8(10)13/h1,3-4H,2,5,9H2,(H3,10,12,13)
InChIKeyVNPKWMXPQKGZMZ-UHFFFAOYSA-N
XLogP-0.14
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethylimino)cyclohexa-1,5-dien-1-yl]urea?
The IUPAC name of [4-(aminomethylimino)cyclohexa-1,5-dien-1-yl]urea (CID 141109200) is [4-(aminomethylimino)cyclohexa-1,5-dien-1-yl]urea.
What is the SMILES notation for [4-(aminomethylimino)cyclohexa-1,5-dien-1-yl]urea?
The canonical SMILES for [4-(aminomethylimino)cyclohexa-1,5-dien-1-yl]urea is NCN=C1C=CC(NC(N)=O)=CC1.
What is the InChIKey of [4-(aminomethylimino)cyclohexa-1,5-dien-1-yl]urea?
The InChIKey is VNPKWMXPQKGZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c9-5-11-6-1-3-7(4-2-6)12-8(10)13/h1,3-4H,2,5,9H2,(H3,10,12,13).
What are the key properties of [4-(aminomethylimino)cyclohexa-1,5-dien-1-yl]urea?
[4-(aminomethylimino)cyclohexa-1,5-dien-1-yl]urea has a molecular weight of 180.21 g/mol, XLogP of -0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethylimino)cyclohexa-1,5-dien-1-yl]urea is sourced from PubChem (CID 141109200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).