[(Z)-1-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]propylideneamino]urea

C14H23N3O — CID 172965578

IUPAC[(Z)-1-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]propylideneamino]urea
SMILESCC/C(=N/NC(N)=O)C1=C[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C14H23N3O/c1-5-11(16-17-12(15)18)9-8-14(4)7-6-10(9)13(14,2)3/h8,10H,5-7H2,1-4H3,(H3,15,17,18)/b16-11-/t10-,14+/m1/s1
InChIKeyGYIQVZBYGRXYFN-VQGQLGIBSA-N
MW249.36 g/mol
LogP2.80
Rot. Bonds3

About [(Z)-1-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]propylideneamino]urea

[(Z)-1-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]propylideneamino]urea (PubChem CID 172965578) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is [(Z)-1-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]propylideneamino]urea.

Molecular Properties

Compound Name[(Z)-1-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]propylideneamino]urea
PubChem CID172965578
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name[(Z)-1-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]propylideneamino]urea
SMILESCC/C(=N/NC(N)=O)C1=C[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C14H23N3O/c1-5-11(16-17-12(15)18)9-8-14(4)7-6-10(9)13(14,2)3/h8,10H,5-7H2,1-4H3,(H3,15,17,18)/b16-11-/t10-,14+/m1/s1
InChIKeyGYIQVZBYGRXYFN-VQGQLGIBSA-N
XLogP2.80
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.80
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 [(Z)-1-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]propylideneamino]urea?
The IUPAC name of [(Z)-1-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]propylideneamino]urea (CID 172965578) is [(Z)-1-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]propylideneamino]urea.
What is the SMILES notation for [(Z)-1-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]propylideneamino]urea?
The canonical SMILES for [(Z)-1-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]propylideneamino]urea is CC/C(=N/NC(N)=O)C1=C[C@]2(C)CC[C@H]1C2(C)C.
What is the InChIKey of [(Z)-1-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]propylideneamino]urea?
The InChIKey is GYIQVZBYGRXYFN-VQGQLGIBSA-N. The full InChI is InChI=1S/C14H23N3O/c1-5-11(16-17-12(15)18)9-8-14(4)7-6-10(9)13(14,2)3/h8,10H,5-7H2,1-4H3,(H3,15,17,18)/b16-11-/t10-,14+/m1/s1.
What are the key properties of [(Z)-1-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]propylideneamino]urea?
[(Z)-1-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]propylideneamino]urea has a molecular weight of 249.36 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]propylideneamino]urea is sourced from PubChem (CID 172965578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).