methyl N'-[(Z)-(2-oxo-3,3-diphenylinden-1-ylidene)amino]carbamimidothioate

C23H19N3OS — CID 6515961

IUPACmethyl N'-[(Z)-(2-oxo-3,3-diphenylinden-1-ylidene)amino]carbamimidothioate
SMILESCS/C(N)=N/N=C1\C(=O)C(c2ccccc2)(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H19N3OS/c1-28-22(24)26-25-20-18-14-8-9-15-19(18)23(21(20)27,16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15H,1H3,(H2,24,26)/b25-20-
InChIKeyBWVQVUIZEBIEGF-QQTULTPQSA-N
MW385.49 g/mol
LogP3.99
Rot. Bonds3

About methyl N'-[(Z)-(2-oxo-3,3-diphenylinden-1-ylidene)amino]carbamimidothioate

methyl N'-[(Z)-(2-oxo-3,3-diphenylinden-1-ylidene)amino]carbamimidothioate (PubChem CID 6515961) has the molecular formula C23H19N3OS and a molecular weight of 385.49 g/mol. Its IUPAC name is methyl N'-[(Z)-(2-oxo-3,3-diphenylinden-1-ylidene)amino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(Z)-(2-oxo-3,3-diphenylinden-1-ylidene)amino]carbamimidothioate
PubChem CID6515961
Molecular FormulaC23H19N3OS
Molecular Weight385.49 g/mol
Exact Mass385.12
IUPAC Namemethyl N'-[(Z)-(2-oxo-3,3-diphenylinden-1-ylidene)amino]carbamimidothioate
SMILESCS/C(N)=N/N=C1\C(=O)C(c2ccccc2)(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H19N3OS/c1-28-22(24)26-25-20-18-14-8-9-15-19(18)23(21(20)27,16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15H,1H3,(H2,24,26)/b25-20-
InChIKeyBWVQVUIZEBIEGF-QQTULTPQSA-N
XLogP3.99
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N'-[(Z)-(2-oxo-3,3-diphenylinden-1-ylidene)amino]carbamimidothioate with MolForge

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Related Compounds

9,9-diphenylfluorene;methane
CID 145331804
9,9-diphenylfluorene;methane
CID 145140147
4-methyl-9,9-diphenylfluorene
CID 123595050
9,9,18,18,27,27-hexakis-phenylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 59217347
9,9-diphenylfluorene;propane
CID 158205050
9,9-diphenylfluorene;methoxymethane
CID 143139467
bis(9,9-diphenylfluorene);ethane;propane
CID 144938803
4-methyl-9-(2-methylphenyl)-9-phenylfluorene
CID 145360950
(9,9-diphenylfluoren-4-yl)boronic acid
CID 119081433
5,5-diphenylindeno[1,2-b]phosphinine
CID 142541663
N-[4-[9-[4-(carbamoylamino)phenyl]fluoren-9-yl]phenyl]acetamide
CID 123893670
4-[9-(4-acetylphenyl)fluoren-9-yl]benzamide
CID 123463090

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(Z)-(2-oxo-3,3-diphenylinden-1-ylidene)amino]carbamimidothioate?
The IUPAC name of methyl N'-[(Z)-(2-oxo-3,3-diphenylinden-1-ylidene)amino]carbamimidothioate (CID 6515961) is methyl N'-[(Z)-(2-oxo-3,3-diphenylinden-1-ylidene)amino]carbamimidothioate.
What is the SMILES notation for methyl N'-[(Z)-(2-oxo-3,3-diphenylinden-1-ylidene)amino]carbamimidothioate?
The canonical SMILES for methyl N'-[(Z)-(2-oxo-3,3-diphenylinden-1-ylidene)amino]carbamimidothioate is CS/C(N)=N/N=C1\C(=O)C(c2ccccc2)(c2ccccc2)c2ccccc21.
What is the InChIKey of methyl N'-[(Z)-(2-oxo-3,3-diphenylinden-1-ylidene)amino]carbamimidothioate?
The InChIKey is BWVQVUIZEBIEGF-QQTULTPQSA-N. The full InChI is InChI=1S/C23H19N3OS/c1-28-22(24)26-25-20-18-14-8-9-15-19(18)23(21(20)27,16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15H,1H3,(H2,24,26)/b25-20-.
What are the key properties of methyl N'-[(Z)-(2-oxo-3,3-diphenylinden-1-ylidene)amino]carbamimidothioate?
methyl N'-[(Z)-(2-oxo-3,3-diphenylinden-1-ylidene)amino]carbamimidothioate has a molecular weight of 385.49 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(Z)-(2-oxo-3,3-diphenylinden-1-ylidene)amino]carbamimidothioate is sourced from PubChem (CID 6515961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).