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

C13H14F3N3O2S — CID 169364756

IUPACmethyl N-cyano-N'-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCOC(OC)c1ccc(/N=C(/NC#N)SC)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2S/c1-20-11(21-2)9-5-4-8(6-10(9)13(14,15)16)19-12(22-3)18-7-17/h4-6,11H,1-3H3,(H,18,19)
InChIKeyIIVLKSYWYUAEPF-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.42
Rot. Bonds4

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

methyl N-cyano-N'-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]carbamimidothioate (PubChem CID 169364756) has the molecular formula C13H14F3N3O2S and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]carbamimidothioate
PubChem CID169364756
Molecular FormulaC13H14F3N3O2S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC Namemethyl N-cyano-N'-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCOC(OC)c1ccc(/N=C(/NC#N)SC)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2S/c1-20-11(21-2)9-5-4-8(6-10(9)13(14,15)16)19-12(22-3)18-7-17/h4-6,11H,1-3H3,(H,18,19)
InChIKeyIIVLKSYWYUAEPF-UHFFFAOYSA-N
XLogP3.42
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]carbamimidothioate (CID 169364756) is methyl N-cyano-N'-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]carbamimidothioate is COC(OC)c1ccc(/N=C(/NC#N)SC)cc1C(F)(F)F.
What is the InChIKey of methyl N-cyano-N'-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]carbamimidothioate?
The InChIKey is IIVLKSYWYUAEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2S/c1-20-11(21-2)9-5-4-8(6-10(9)13(14,15)16)19-12(22-3)18-7-17/h4-6,11H,1-3H3,(H,18,19).
What are the key properties of methyl N-cyano-N'-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]carbamimidothioate has a molecular weight of 333.34 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]carbamimidothioate is sourced from PubChem (CID 169364756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).