methyl N-cyano-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamimidothioate

C17H13F3N4OS — CID 169363226

IUPACmethyl N-cyano-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1)NC#N
InChIInChI=1S/C17H13F3N4OS/c1-26-16(22-10-21)24-14-5-3-2-4-13(14)23-15(25)11-6-8-12(9-7-11)17(18,19)20/h2-9H,1H3,(H,22,24)(H,23,25)
InChIKeyXDGKMNMGOTUDDN-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.38
Rot. Bonds3

About methyl N-cyano-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamimidothioate

methyl N-cyano-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamimidothioate (PubChem CID 169363226) has the molecular formula C17H13F3N4OS and a molecular weight of 378.38 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamimidothioate
PubChem CID169363226
Molecular FormulaC17H13F3N4OS
Molecular Weight378.38 g/mol
Exact Mass378.08
IUPAC Namemethyl N-cyano-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1)NC#N
InChIInChI=1S/C17H13F3N4OS/c1-26-16(22-10-21)24-14-5-3-2-4-13(14)23-15(25)11-6-8-12(9-7-11)17(18,19)20/h2-9H,1H3,(H,22,24)(H,23,25)
InChIKeyXDGKMNMGOTUDDN-UHFFFAOYSA-N
XLogP4.38
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.38
H-Bond Donors ≤ 52
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'-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamimidothioate with MolForge

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Related Compounds

N-(2-cyanophenyl)-4-(trifluoromethyl)benzamide
CID 9115538
methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate
CID 169363223
methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate
CID 169364868
methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169362660
N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]-4-(trifluoromethyl)benzamide
CID 108933525
methyl N-cyano-N'-[3-(cyclopentanecarbonylamino)-2-methylphenyl]carbamimidothioate
CID 169361370
ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360189
methyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate
CID 169363360
N-(2,3-dimethylphenyl)-4-(trifluoromethyl)benzamide
CID 2102456
N-(2,5-dimethylphenyl)-4-(trifluoromethyl)benzamide
CID 4801581
(1Z)-2-amino-2-imino-N-[2-[[4-(trifluoromethyl)benzoyl]amino]anilino]ethanimidoyl cyanide
CID 172978763
methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169360799

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamimidothioate (CID 169363226) is methyl N-cyano-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamimidothioate is CS/C(=N\c1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamimidothioate?
The InChIKey is XDGKMNMGOTUDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4OS/c1-26-16(22-10-21)24-14-5-3-2-4-13(14)23-15(25)11-6-8-12(9-7-11)17(18,19)20/h2-9H,1H3,(H,22,24)(H,23,25).
What are the key properties of methyl N-cyano-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamimidothioate?
methyl N-cyano-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamimidothioate has a molecular weight of 378.38 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamimidothioate is sourced from PubChem (CID 169363226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).