methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate

C22H19N3OS — CID 169363745

IUPACmethyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(-c2ccc(OCc3ccccc3)cc2)c1)NC#N
InChIInChI=1S/C22H19N3OS/c1-27-22(24-16-23)25-20-9-5-8-19(14-20)18-10-12-21(13-11-18)26-15-17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,24,25)
InChIKeyNBTUEMJPIYCZPT-UHFFFAOYSA-N
MW373.48 g/mol
LogP5.35
Rot. Bonds5

About methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate

methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate (PubChem CID 169363745) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate
PubChem CID169363745
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC Namemethyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(-c2ccc(OCc3ccccc3)cc2)c1)NC#N
InChIInChI=1S/C22H19N3OS/c1-27-22(24-16-23)25-20-9-5-8-19(14-20)18-10-12-21(13-11-18)26-15-17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,24,25)
InChIKeyNBTUEMJPIYCZPT-UHFFFAOYSA-N
XLogP5.35
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate with MolForge

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Related Compounds

methyl N-cyano-N'-[3-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate
CID 169361167
methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 169361287
methyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate
CID 169361180
methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate
CID 169361401
1-cyano-2-(4-phenylmethoxyphenyl)guanidine
CID 142011249
1-azido-3-(4-phenylmethoxyphenyl)benzene
CID 169326217
methyl N'-[2-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-cyanocarbamimidothioate
CID 169364391
methyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate
CID 91622901
methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate
CID 90070799
1,3-diphenylbenzene;4-phenylmethoxyphenol
CID 70041760
4-[(4-phenylphenoxy)methyl]benzonitrile
CID 7919523
methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate
CID 169361243

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate (CID 169363745) is methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate is CS/C(=N\c1cccc(-c2ccc(OCc3ccccc3)cc2)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate?
The InChIKey is NBTUEMJPIYCZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS/c1-27-22(24-16-23)25-20-9-5-8-19(14-20)18-10-12-21(13-11-18)26-15-17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,24,25).
What are the key properties of methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate has a molecular weight of 373.48 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate is sourced from PubChem (CID 169363745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).