(2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea

C16H18N4OS — CID 750915

IUPAC(2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea
SMILESCC1=CC(C)(C)n2c(O)c(/N=N/C(N)=S)c3cc(C)cc1c32
InChIInChI=1S/C16H18N4OS/c1-8-5-10-9(2)7-16(3,4)20-13(10)11(6-8)12(14(20)21)18-19-15(17)22/h5-7,21H,1-4H3,(H2,17,22)/b19-18+
InChIKeyYLYYQECETGLXLP-VHEBQXMUSA-N
MW314.41 g/mol
LogP4.13
Rot. Bonds1

About (2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea

(2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea (PubChem CID 750915) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is (2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea.

Molecular Properties

Compound Name(2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea
PubChem CID750915
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name(2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea
SMILESCC1=CC(C)(C)n2c(O)c(/N=N/C(N)=S)c3cc(C)cc1c32
InChIInChI=1S/C16H18N4OS/c1-8-5-10-9(2)7-16(3,4)20-13(10)11(6-8)12(14(20)21)18-19-15(17)22/h5-7,21H,1-4H3,(H2,17,22)/b19-18+
InChIKeyYLYYQECETGLXLP-VHEBQXMUSA-N
XLogP4.13
TPSA75.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea?
The IUPAC name of (2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea (CID 750915) is (2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea.
What is the SMILES notation for (2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea?
The canonical SMILES for (2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea is CC1=CC(C)(C)n2c(O)c(/N=N/C(N)=S)c3cc(C)cc1c32.
What is the InChIKey of (2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea?
The InChIKey is YLYYQECETGLXLP-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-8-5-10-9(2)7-16(3,4)20-13(10)11(6-8)12(14(20)21)18-19-15(17)22/h5-7,21H,1-4H3,(H2,17,22)/b19-18+.
What are the key properties of (2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea?
(2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea has a molecular weight of 314.41 g/mol, XLogP of 4.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea is sourced from PubChem (CID 750915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).