[(E)-heptan-2-ylideneamino]urea

C8H17N3O — CID 5385428

IUPAC[(E)-heptan-2-ylideneamino]urea
SMILESCCCCC/C(C)=N/NC(N)=O
InChIInChI=1S/C8H17N3O/c1-3-4-5-6-7(2)10-11-8(9)12/h3-6H2,1-2H3,(H3,9,11,12)/b10-7+
InChIKeyWJHQTMLTBJCPEQ-JXMROGBWSA-N
MW171.24 g/mol
LogP1.61
Rot. Bonds5

About [(E)-heptan-2-ylideneamino]urea

[(E)-heptan-2-ylideneamino]urea (PubChem CID 5385428) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is [(E)-heptan-2-ylideneamino]urea.

Molecular Properties

Compound Name[(E)-heptan-2-ylideneamino]urea
PubChem CID5385428
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name[(E)-heptan-2-ylideneamino]urea
SMILESCCCCC/C(C)=N/NC(N)=O
InChIInChI=1S/C8H17N3O/c1-3-4-5-6-7(2)10-11-8(9)12/h3-6H2,1-2H3,(H3,9,11,12)/b10-7+
InChIKeyWJHQTMLTBJCPEQ-JXMROGBWSA-N
XLogP1.61
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-heptan-2-ylideneamino]urea?
The IUPAC name of [(E)-heptan-2-ylideneamino]urea (CID 5385428) is [(E)-heptan-2-ylideneamino]urea.
What is the SMILES notation for [(E)-heptan-2-ylideneamino]urea?
The canonical SMILES for [(E)-heptan-2-ylideneamino]urea is CCCCC/C(C)=N/NC(N)=O.
What is the InChIKey of [(E)-heptan-2-ylideneamino]urea?
The InChIKey is WJHQTMLTBJCPEQ-JXMROGBWSA-N. The full InChI is InChI=1S/C8H17N3O/c1-3-4-5-6-7(2)10-11-8(9)12/h3-6H2,1-2H3,(H3,9,11,12)/b10-7+.
What are the key properties of [(E)-heptan-2-ylideneamino]urea?
[(E)-heptan-2-ylideneamino]urea has a molecular weight of 171.24 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-heptan-2-ylideneamino]urea is sourced from PubChem (CID 5385428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).