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

C15H16N4OS — CID 750918

IUPAC(2-hydroxy-9,11,11-trimethyl-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)c3cccc1c32
InChIInChI=1S/C15H16N4OS/c1-8-7-15(2,3)19-12-9(8)5-4-6-10(12)11(13(19)20)17-18-14(16)21/h4-7,20H,1-3H3,(H2,16,21)/b18-17+
InChIKeyMYFRLZPLVLTIKG-ISLYRVAYSA-N
MW300.39 g/mol
LogP3.83
Rot. Bonds1

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

(2-hydroxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea (PubChem CID 750918) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is (2-hydroxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea.

Molecular Properties

Compound Name(2-hydroxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea
PubChem CID750918
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name(2-hydroxy-9,11,11-trimethyl-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)c3cccc1c32
InChIInChI=1S/C15H16N4OS/c1-8-7-15(2,3)19-12-9(8)5-4-6-10(12)11(13(19)20)17-18-14(16)21/h4-7,20H,1-3H3,(H2,16,21)/b18-17+
InChIKeyMYFRLZPLVLTIKG-ISLYRVAYSA-N
XLogP3.83
TPSA75.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.83
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-9,11,11-trimethyl-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-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea?
The IUPAC name of (2-hydroxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea (CID 750918) is (2-hydroxy-9,11,11-trimethyl-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-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea?
The canonical SMILES for (2-hydroxy-9,11,11-trimethyl-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)c3cccc1c32.
What is the InChIKey of (2-hydroxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea?
The InChIKey is MYFRLZPLVLTIKG-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-8-7-15(2,3)19-12-9(8)5-4-6-10(12)11(13(19)20)17-18-14(16)21/h4-7,20H,1-3H3,(H2,16,21)/b18-17+.
What are the key properties of (2-hydroxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea?
(2-hydroxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea has a molecular weight of 300.39 g/mol, XLogP of 3.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea is sourced from PubChem (CID 750918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).