methyl N-cyano-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamimidothioate

C13H12F3N3S — CID 169364197

IUPACmethyl N-cyano-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(C2(C(F)(F)F)CC2)cc1)NC#N
InChIInChI=1S/C13H12F3N3S/c1-20-11(18-8-17)19-10-4-2-9(3-5-10)12(6-7-12)13(14,15)16/h2-5H,6-7H2,1H3,(H,18,19)
InChIKeyOJBPXSGRJGEEPQ-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.70
Rot. Bonds2

About methyl N-cyano-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamimidothioate

methyl N-cyano-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamimidothioate (PubChem CID 169364197) has the molecular formula C13H12F3N3S and a molecular weight of 299.32 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamimidothioate
PubChem CID169364197
Molecular FormulaC13H12F3N3S
Molecular Weight299.32 g/mol
Exact Mass299.07
IUPAC Namemethyl N-cyano-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(C2(C(F)(F)F)CC2)cc1)NC#N
InChIInChI=1S/C13H12F3N3S/c1-20-11(18-8-17)19-10-4-2-9(3-5-10)12(6-7-12)13(14,15)16/h2-5H,6-7H2,1H3,(H,18,19)
InChIKeyOJBPXSGRJGEEPQ-UHFFFAOYSA-N
XLogP3.70
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamimidothioate (CID 169364197) is methyl N-cyano-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamimidothioate is CS/C(=N\c1ccc(C2(C(F)(F)F)CC2)cc1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamimidothioate?
The InChIKey is OJBPXSGRJGEEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3S/c1-20-11(18-8-17)19-10-4-2-9(3-5-10)12(6-7-12)13(14,15)16/h2-5H,6-7H2,1H3,(H,18,19).
What are the key properties of methyl N-cyano-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamimidothioate?
methyl N-cyano-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamimidothioate has a molecular weight of 299.32 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamimidothioate is sourced from PubChem (CID 169364197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).