1-(1-adamantyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]urea

C19H22F3N3O — CID 4247069

IUPAC1-(1-adamantyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]urea
SMILESO=C(NN=Cc1ccccc1C(F)(F)F)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22F3N3O/c20-19(21,22)16-4-2-1-3-15(16)11-23-25-17(26)24-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,11-14H,5-10H2,(H2,24,25,26)
InChIKeyNEAJGIMKIWUJQC-UHFFFAOYSA-N
MW365.40 g/mol
LogP4.31
Rot. Bonds3

About 1-(1-adamantyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]urea

1-(1-adamantyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]urea (PubChem CID 4247069) has the molecular formula C19H22F3N3O and a molecular weight of 365.40 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]urea
PubChem CID4247069
Molecular FormulaC19H22F3N3O
Molecular Weight365.40 g/mol
Exact Mass365.17
IUPAC Name1-(1-adamantyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]urea
SMILESO=C(NN=Cc1ccccc1C(F)(F)F)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22F3N3O/c20-19(21,22)16-4-2-1-3-15(16)11-23-25-17(26)24-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,11-14H,5-10H2,(H2,24,25,26)
InChIKeyNEAJGIMKIWUJQC-UHFFFAOYSA-N
XLogP4.31
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 54.31
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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Related Compounds

1-(1-adamantyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 108887719
1-(1-adamantyl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea
CID 3610020
1-(1-adamantyl)-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea
CID 135549795
1-(1-adamantyl)-3-[(2,4-dichlorophenyl)methylideneamino]urea
CID 4001984
1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea
CID 3777262
N-(1-adamantyl)-2-(trifluoromethyl)benzamide
CID 3118948
1-(1-adamantyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136716051
2-hydroxy-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 71966857
1-(1-adamantyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea
CID 135492235
1-(1-adamantyl)-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea
CID 136810432
2-thiomorpholin-4-yl-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 5338380
1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
CID 137251423

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]urea?
The IUPAC name of 1-(1-adamantyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]urea (CID 4247069) is 1-(1-adamantyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]urea is O=C(NN=Cc1ccccc1C(F)(F)F)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]urea?
The InChIKey is NEAJGIMKIWUJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O/c20-19(21,22)16-4-2-1-3-15(16)11-23-25-17(26)24-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,11-14H,5-10H2,(H2,24,25,26).
What are the key properties of 1-(1-adamantyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]urea?
1-(1-adamantyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]urea has a molecular weight of 365.40 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]urea is sourced from PubChem (CID 4247069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).