[(E)-1-(3,3-dimethylcyclohexen-1-yl)ethylideneamino]thiourea

C11H19N3S — CID 5342610

IUPAC[(E)-1-(3,3-dimethylcyclohexen-1-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)C1=CC(C)(C)CCC1
InChIInChI=1S/C11H19N3S/c1-8(13-14-10(12)15)9-5-4-6-11(2,3)7-9/h7H,4-6H2,1-3H3,(H3,12,14,15)/b13-8+
InChIKeyCDMHOLLNJGOOFD-MDWZMJQESA-N
MW225.36 g/mol
LogP2.33
Rot. Bonds2

About [(E)-1-(3,3-dimethylcyclohexen-1-yl)ethylideneamino]thiourea

[(E)-1-(3,3-dimethylcyclohexen-1-yl)ethylideneamino]thiourea (PubChem CID 5342610) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is [(E)-1-(3,3-dimethylcyclohexen-1-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(3,3-dimethylcyclohexen-1-yl)ethylideneamino]thiourea
PubChem CID5342610
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name[(E)-1-(3,3-dimethylcyclohexen-1-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)C1=CC(C)(C)CCC1
InChIInChI=1S/C11H19N3S/c1-8(13-14-10(12)15)9-5-4-6-11(2,3)7-9/h7H,4-6H2,1-3H3,(H3,12,14,15)/b13-8+
InChIKeyCDMHOLLNJGOOFD-MDWZMJQESA-N
XLogP2.33
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.33
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)-1-(3,3-dimethylcyclohexen-1-yl)ethylideneamino]thiourea?
The IUPAC name of [(E)-1-(3,3-dimethylcyclohexen-1-yl)ethylideneamino]thiourea (CID 5342610) is [(E)-1-(3,3-dimethylcyclohexen-1-yl)ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(3,3-dimethylcyclohexen-1-yl)ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-(3,3-dimethylcyclohexen-1-yl)ethylideneamino]thiourea is C/C(=N\NC(N)=S)C1=CC(C)(C)CCC1.
What is the InChIKey of [(E)-1-(3,3-dimethylcyclohexen-1-yl)ethylideneamino]thiourea?
The InChIKey is CDMHOLLNJGOOFD-MDWZMJQESA-N. The full InChI is InChI=1S/C11H19N3S/c1-8(13-14-10(12)15)9-5-4-6-11(2,3)7-9/h7H,4-6H2,1-3H3,(H3,12,14,15)/b13-8+.
What are the key properties of [(E)-1-(3,3-dimethylcyclohexen-1-yl)ethylideneamino]thiourea?
[(E)-1-(3,3-dimethylcyclohexen-1-yl)ethylideneamino]thiourea has a molecular weight of 225.36 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(3,3-dimethylcyclohexen-1-yl)ethylideneamino]thiourea is sourced from PubChem (CID 5342610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).