methyl N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate

C8H9F3N4OS2 — CID 140668408

IUPACmethyl N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate
SMILES[H]/N=C(/NC(=O)NCc1cnc(C(F)(F)F)s1)SC
InChIInChI=1S/C8H9F3N4OS2/c1-17-6(12)15-7(16)14-3-4-2-13-5(18-4)8(9,10)11/h2H,3H2,1H3,(H3,12,14,15,16)
InChIKeySOAPOGPPWSDNJF-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.26
Rot. Bonds2

About methyl N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate

methyl N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate (PubChem CID 140668408) has the molecular formula C8H9F3N4OS2 and a molecular weight of 298.32 g/mol. Its IUPAC name is methyl N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate
PubChem CID140668408
Molecular FormulaC8H9F3N4OS2
Molecular Weight298.32 g/mol
Exact Mass298.02
IUPAC Namemethyl N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate
SMILES[H]/N=C(/NC(=O)NCc1cnc(C(F)(F)F)s1)SC
InChIInChI=1S/C8H9F3N4OS2/c1-17-6(12)15-7(16)14-3-4-2-13-5(18-4)8(9,10)11/h2H,3H2,1H3,(H3,12,14,15,16)
InChIKeySOAPOGPPWSDNJF-UHFFFAOYSA-N
XLogP2.26
TPSA77.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 methyl N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate?
The IUPAC name of methyl N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate (CID 140668408) is methyl N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate.
What is the SMILES notation for methyl N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate?
The canonical SMILES for methyl N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate is [H]/N=C(/NC(=O)NCc1cnc(C(F)(F)F)s1)SC.
What is the InChIKey of methyl N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate?
The InChIKey is SOAPOGPPWSDNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4OS2/c1-17-6(12)15-7(16)14-3-4-2-13-5(18-4)8(9,10)11/h2H,3H2,1H3,(H3,12,14,15,16).
What are the key properties of methyl N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate?
methyl N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate has a molecular weight of 298.32 g/mol, XLogP of 2.26, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate is sourced from PubChem (CID 140668408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).