[4-methyl-2-(trifluoromethyl)phenyl]methyl carbamimidothioate

C10H11F3N2S — CID 90322878

IUPAC[4-methyl-2-(trifluoromethyl)phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(C)cc1C(F)(F)F
InChIInChI=1S/C10H11F3N2S/c1-6-2-3-7(5-16-9(14)15)8(4-6)10(11,12)13/h2-4H,5H2,1H3,(H3,14,15)
InChIKeyRUWDLCZDXCKELW-UHFFFAOYSA-N
MW248.27 g/mol
LogP3.14
Rot. Bonds2

About [4-methyl-2-(trifluoromethyl)phenyl]methyl carbamimidothioate

[4-methyl-2-(trifluoromethyl)phenyl]methyl carbamimidothioate (PubChem CID 90322878) has the molecular formula C10H11F3N2S and a molecular weight of 248.27 g/mol. Its IUPAC name is [4-methyl-2-(trifluoromethyl)phenyl]methyl carbamimidothioate.

Molecular Properties

Compound Name[4-methyl-2-(trifluoromethyl)phenyl]methyl carbamimidothioate
PubChem CID90322878
Molecular FormulaC10H11F3N2S
Molecular Weight248.27 g/mol
Exact Mass248.06
IUPAC Name[4-methyl-2-(trifluoromethyl)phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(C)cc1C(F)(F)F
InChIInChI=1S/C10H11F3N2S/c1-6-2-3-7(5-16-9(14)15)8(4-6)10(11,12)13/h2-4H,5H2,1H3,(H3,14,15)
InChIKeyRUWDLCZDXCKELW-UHFFFAOYSA-N
XLogP3.14
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 [4-methyl-2-(trifluoromethyl)phenyl]methyl carbamimidothioate?
The IUPAC name of [4-methyl-2-(trifluoromethyl)phenyl]methyl carbamimidothioate (CID 90322878) is [4-methyl-2-(trifluoromethyl)phenyl]methyl carbamimidothioate.
What is the SMILES notation for [4-methyl-2-(trifluoromethyl)phenyl]methyl carbamimidothioate?
The canonical SMILES for [4-methyl-2-(trifluoromethyl)phenyl]methyl carbamimidothioate is [H]/N=C(\N)SCc1ccc(C)cc1C(F)(F)F.
What is the InChIKey of [4-methyl-2-(trifluoromethyl)phenyl]methyl carbamimidothioate?
The InChIKey is RUWDLCZDXCKELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2S/c1-6-2-3-7(5-16-9(14)15)8(4-6)10(11,12)13/h2-4H,5H2,1H3,(H3,14,15).
What are the key properties of [4-methyl-2-(trifluoromethyl)phenyl]methyl carbamimidothioate?
[4-methyl-2-(trifluoromethyl)phenyl]methyl carbamimidothioate has a molecular weight of 248.27 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(trifluoromethyl)phenyl]methyl carbamimidothioate is sourced from PubChem (CID 90322878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).