[(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]thiourea

C11H17N3S — CID 90645501

IUPAC[(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]thiourea
SMILESCC1=C(/C=N/NC(N)=S)C(C)(C)CC=C1
InChIInChI=1S/C11H17N3S/c1-8-5-4-6-11(2,3)9(8)7-13-14-10(12)15/h4-5,7H,6H2,1-3H3,(H3,12,14,15)/b13-7+
InChIKeyVFYYWCMVLMGLKX-NTUHNPAUSA-N
MW223.34 g/mol
LogP2.11
Rot. Bonds2

About [(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]thiourea

[(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]thiourea (PubChem CID 90645501) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is [(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]thiourea
PubChem CID90645501
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name[(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]thiourea
SMILESCC1=C(/C=N/NC(N)=S)C(C)(C)CC=C1
InChIInChI=1S/C11H17N3S/c1-8-5-4-6-11(2,3)9(8)7-13-14-10(12)15/h4-5,7H,6H2,1-3H3,(H3,12,14,15)/b13-7+
InChIKeyVFYYWCMVLMGLKX-NTUHNPAUSA-N
XLogP2.11
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.11
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)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]thiourea (CID 90645501) is [(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]thiourea is CC1=C(/C=N/NC(N)=S)C(C)(C)CC=C1.
What is the InChIKey of [(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]thiourea?
The InChIKey is VFYYWCMVLMGLKX-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H17N3S/c1-8-5-4-6-11(2,3)9(8)7-13-14-10(12)15/h4-5,7H,6H2,1-3H3,(H3,12,14,15)/b13-7+.
What are the key properties of [(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]thiourea?
[(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]thiourea has a molecular weight of 223.34 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]thiourea is sourced from PubChem (CID 90645501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).