1-(1-adamantyl)-3-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]urea

C19H22F3N3O2 — CID 6052021

IUPAC1-(1-adamantyl)-3-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]urea
SMILESO=C(N/N=C\c1ccc(OC(F)(F)F)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22F3N3O2/c20-19(21,22)27-16-3-1-12(2-4-16)11-23-25-17(26)24-18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,11,13-15H,5-10H2,(H2,24,25,26)/b23-11-
InChIKeyUPUCRQHHFJIDTH-KSEXSDGBSA-N
MW381.40 g/mol
LogP4.19
Rot. Bonds4

About 1-(1-adamantyl)-3-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]urea

1-(1-adamantyl)-3-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]urea (PubChem CID 6052021) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]urea
PubChem CID6052021
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name1-(1-adamantyl)-3-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]urea
SMILESO=C(N/N=C\c1ccc(OC(F)(F)F)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22F3N3O2/c20-19(21,22)27-16-3-1-12(2-4-16)11-23-25-17(26)24-18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,11,13-15H,5-10H2,(H2,24,25,26)/b23-11-
InChIKeyUPUCRQHHFJIDTH-KSEXSDGBSA-N
XLogP4.19
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1-adamantyl)-3-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]urea (CID 6052021) is 1-(1-adamantyl)-3-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]urea is O=C(N/N=C\c1ccc(OC(F)(F)F)cc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]urea?
The InChIKey is UPUCRQHHFJIDTH-KSEXSDGBSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c20-19(21,22)27-16-3-1-12(2-4-16)11-23-25-17(26)24-18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,11,13-15H,5-10H2,(H2,24,25,26)/b23-11-.
What are the key properties of 1-(1-adamantyl)-3-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]urea?
1-(1-adamantyl)-3-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]urea has a molecular weight of 381.40 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]urea is sourced from PubChem (CID 6052021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).