1-[(E)-(3-methylcyclohexylidene)amino]-3-phenylurea

C14H19N3O — CID 5337517

IUPAC1-[(E)-(3-methylcyclohexylidene)amino]-3-phenylurea
SMILESCC1CCC/C(=N\NC(=O)Nc2ccccc2)C1
InChIInChI=1S/C14H19N3O/c1-11-6-5-9-13(10-11)16-17-14(18)15-12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H2,15,17,18)/b16-13+
InChIKeyAXFUEEARSJFJTJ-DTQAZKPQSA-N
MW245.33 g/mol
LogP3.37
Rot. Bonds2

About 1-[(E)-(3-methylcyclohexylidene)amino]-3-phenylurea

1-[(E)-(3-methylcyclohexylidene)amino]-3-phenylurea (PubChem CID 5337517) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-[(E)-(3-methylcyclohexylidene)amino]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-(3-methylcyclohexylidene)amino]-3-phenylurea
PubChem CID5337517
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-[(E)-(3-methylcyclohexylidene)amino]-3-phenylurea
SMILESCC1CCC/C(=N\NC(=O)Nc2ccccc2)C1
InChIInChI=1S/C14H19N3O/c1-11-6-5-9-13(10-11)16-17-14(18)15-12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H2,15,17,18)/b16-13+
InChIKeyAXFUEEARSJFJTJ-DTQAZKPQSA-N
XLogP3.37
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 1-[(E)-(3-methylcyclohexylidene)amino]-3-phenylurea?
The IUPAC name of 1-[(E)-(3-methylcyclohexylidene)amino]-3-phenylurea (CID 5337517) is 1-[(E)-(3-methylcyclohexylidene)amino]-3-phenylurea.
What is the SMILES notation for 1-[(E)-(3-methylcyclohexylidene)amino]-3-phenylurea?
The canonical SMILES for 1-[(E)-(3-methylcyclohexylidene)amino]-3-phenylurea is CC1CCC/C(=N\NC(=O)Nc2ccccc2)C1.
What is the InChIKey of 1-[(E)-(3-methylcyclohexylidene)amino]-3-phenylurea?
The InChIKey is AXFUEEARSJFJTJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H19N3O/c1-11-6-5-9-13(10-11)16-17-14(18)15-12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H2,15,17,18)/b16-13+.
What are the key properties of 1-[(E)-(3-methylcyclohexylidene)amino]-3-phenylurea?
1-[(E)-(3-methylcyclohexylidene)amino]-3-phenylurea has a molecular weight of 245.33 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-methylcyclohexylidene)amino]-3-phenylurea is sourced from PubChem (CID 5337517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).