[(E)-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]thiourea

C11H19N3S — CID 5363156

IUPAC[(E)-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]thiourea
SMILESCC1C2CC(C/C2=N\NC(N)=S)C1(C)C
InChIInChI=1S/C11H19N3S/c1-6-8-4-7(11(6,2)3)5-9(8)13-14-10(12)15/h6-8H,4-5H2,1-3H3,(H3,12,14,15)/b13-9+
InChIKeyFFVDDDDYYODYEL-UKTHLTGXSA-N
MW225.36 g/mol
LogP1.88
Rot. Bonds1

About [(E)-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]thiourea

[(E)-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]thiourea (PubChem CID 5363156) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is [(E)-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]thiourea.

Molecular Properties

Compound Name[(E)-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]thiourea
PubChem CID5363156
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name[(E)-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]thiourea
SMILESCC1C2CC(C/C2=N\NC(N)=S)C1(C)C
InChIInChI=1S/C11H19N3S/c1-6-8-4-7(11(6,2)3)5-9(8)13-14-10(12)15/h6-8H,4-5H2,1-3H3,(H3,12,14,15)/b13-9+
InChIKeyFFVDDDDYYODYEL-UKTHLTGXSA-N
XLogP1.88
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 51.88
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]thiourea?
The IUPAC name of [(E)-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]thiourea (CID 5363156) is [(E)-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]thiourea.
What is the SMILES notation for [(E)-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]thiourea?
The canonical SMILES for [(E)-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]thiourea is CC1C2CC(C/C2=N\NC(N)=S)C1(C)C.
What is the InChIKey of [(E)-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]thiourea?
The InChIKey is FFVDDDDYYODYEL-UKTHLTGXSA-N. The full InChI is InChI=1S/C11H19N3S/c1-6-8-4-7(11(6,2)3)5-9(8)13-14-10(12)15/h6-8H,4-5H2,1-3H3,(H3,12,14,15)/b13-9+.
What are the key properties of [(E)-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]thiourea?
[(E)-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]thiourea has a molecular weight of 225.36 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]thiourea is sourced from PubChem (CID 5363156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).