methyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate

C16H12F3N3OS — CID 169363360

IUPACmethyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccccc1-c1ccc(OC(F)(F)F)cc1)NC#N
InChIInChI=1S/C16H12F3N3OS/c1-24-15(21-10-20)22-14-5-3-2-4-13(14)11-6-8-12(9-7-11)23-16(17,18)19/h2-9H,1H3,(H,21,22)
InChIKeyQYPJEPASVFFOTM-UHFFFAOYSA-N
MW351.35 g/mol
LogP4.67
Rot. Bonds3

About methyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate

methyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate (PubChem CID 169363360) has the molecular formula C16H12F3N3OS and a molecular weight of 351.35 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate
PubChem CID169363360
Molecular FormulaC16H12F3N3OS
Molecular Weight351.35 g/mol
Exact Mass351.07
IUPAC Namemethyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccccc1-c1ccc(OC(F)(F)F)cc1)NC#N
InChIInChI=1S/C16H12F3N3OS/c1-24-15(21-10-20)22-14-5-3-2-4-13(14)11-6-8-12(9-7-11)23-16(17,18)19/h2-9H,1H3,(H,21,22)
InChIKeyQYPJEPASVFFOTM-UHFFFAOYSA-N
XLogP4.67
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 54.67
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'}

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Related Compounds

methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169360499
methyl N-cyano-N'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate
CID 169361604
methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate
CID 169362629
methyl N'-(4-tert-butyl-2-phenylphenyl)-N-cyanocarbamimidothioate
CID 169360690
methyl N'-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169363723
methyl N-cyano-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamimidothioate
CID 169360715
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
CID 169362612
methyl N'-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169364087
2-[4-(trifluoromethoxy)phenyl]phenol
CID 23225048
3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(2-phenylanilino)benzoic acid
CID 169364570
methyl N-cyano-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamimidothioate
CID 169363226
methyl N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate
CID 169360720

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate (CID 169363360) is methyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate is CS/C(=N\c1ccccc1-c1ccc(OC(F)(F)F)cc1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate?
The InChIKey is QYPJEPASVFFOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3OS/c1-24-15(21-10-20)22-14-5-3-2-4-13(14)11-6-8-12(9-7-11)23-16(17,18)19/h2-9H,1H3,(H,21,22).
What are the key properties of methyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate?
methyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate has a molecular weight of 351.35 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate is sourced from PubChem (CID 169363360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).