1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea

C17H21N3OS — CID 3698134

IUPAC1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea
SMILESCC12CCC(C(=NNC(=S)Nc3ccccc3)C1=O)C2(C)C
InChIInChI=1S/C17H21N3OS/c1-16(2)12-9-10-17(16,3)14(21)13(12)19-20-15(22)18-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H2,18,20,22)
InChIKeyIIKJQZIAWLRDMS-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.35
Rot. Bonds2

About 1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea

1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea (PubChem CID 3698134) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea
PubChem CID3698134
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea
SMILESCC12CCC(C(=NNC(=S)Nc3ccccc3)C1=O)C2(C)C
InChIInChI=1S/C17H21N3OS/c1-16(2)12-9-10-17(16,3)14(21)13(12)19-20-15(22)18-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H2,18,20,22)
InChIKeyIIKJQZIAWLRDMS-UHFFFAOYSA-N
XLogP3.35
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-methylphenyl)-3-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
CID 7073857
1,1-dimethyl-3-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea
CID 6037975
1,7,7-trimethyl-3-phenyliminobicyclo[2.2.1]heptan-2-one
CID 611586
(3E)-1,7,7-trimethyl-3-(methylhydrazinylidene)bicyclo[2.2.1]heptan-2-one
CID 102377379
(1S,3Z,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one
CID 7064999
(3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 102191438
(1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7271809
3-phenyl-1-[[(1R,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-1-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]thiourea
CID 100805966
3-phenyl-1-[[(1R,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-1-[[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]thiourea
CID 124767878
ethyl 4-[(2Z)-2-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]benzoate
CID 23309396
1-[3-(dimethylsulfamoyl)phenyl]-3-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
CID 8660073
1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 54406918

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea?
The IUPAC name of 1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea (CID 3698134) is 1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea.
What is the SMILES notation for 1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea?
The canonical SMILES for 1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea is CC12CCC(C(=NNC(=S)Nc3ccccc3)C1=O)C2(C)C.
What is the InChIKey of 1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea?
The InChIKey is IIKJQZIAWLRDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-16(2)12-9-10-17(16,3)14(21)13(12)19-20-15(22)18-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H2,18,20,22).
What are the key properties of 1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea?
1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea has a molecular weight of 315.44 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea is sourced from PubChem (CID 3698134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).