methyl N-cyano-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamimidothioate

C7H10F3N3S — CID 131026024

IUPACmethyl N-cyano-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamimidothioate
SMILESCS/C(=N\C(C)(C)C(F)(F)F)NC#N
InChIInChI=1S/C7H10F3N3S/c1-6(2,7(8,9)10)13-5(14-3)12-4-11/h1-3H3,(H,12,13)
InChIKeyDVWPCSADZHIAJU-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.12
Rot. Bonds1

About methyl N-cyano-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamimidothioate

methyl N-cyano-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamimidothioate (PubChem CID 131026024) has the molecular formula C7H10F3N3S and a molecular weight of 225.24 g/mol. Its IUPAC name is methyl N-cyano-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamimidothioate
PubChem CID131026024
Molecular FormulaC7H10F3N3S
Molecular Weight225.24 g/mol
Exact Mass225.05
IUPAC Namemethyl N-cyano-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamimidothioate
SMILESCS/C(=N\C(C)(C)C(F)(F)F)NC#N
InChIInChI=1S/C7H10F3N3S/c1-6(2,7(8,9)10)13-5(14-3)12-4-11/h1-3H3,(H,12,13)
InChIKeyDVWPCSADZHIAJU-UHFFFAOYSA-N
XLogP2.12
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.12
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'}

Analyze methyl N-cyano-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamimidothioate (CID 131026024) is methyl N-cyano-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamimidothioate is CS/C(=N\C(C)(C)C(F)(F)F)NC#N.
What is the InChIKey of methyl N-cyano-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamimidothioate?
The InChIKey is DVWPCSADZHIAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3S/c1-6(2,7(8,9)10)13-5(14-3)12-4-11/h1-3H3,(H,12,13).
What are the key properties of methyl N-cyano-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamimidothioate?
methyl N-cyano-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamimidothioate has a molecular weight of 225.24 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamimidothioate is sourced from PubChem (CID 131026024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).