1-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]thiourea

C8H8F3N3S — CID 174270085

IUPAC1-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]thiourea
SMILESCN(C(N)=S)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C8H8F3N3S/c1-14(7(12)15)6-2-5(3-13-4-6)8(9,10)11/h2-4H,1H3,(H2,12,15)
InChIKeyUPPDLKQHEPXFLE-UHFFFAOYSA-N
MW235.23 g/mol
LogP1.78
Rot. Bonds1

About 1-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]thiourea

1-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]thiourea (PubChem CID 174270085) has the molecular formula C8H8F3N3S and a molecular weight of 235.23 g/mol. Its IUPAC name is 1-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]thiourea.

Molecular Properties

Compound Name1-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]thiourea
PubChem CID174270085
Molecular FormulaC8H8F3N3S
Molecular Weight235.23 g/mol
Exact Mass235.04
IUPAC Name1-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]thiourea
SMILESCN(C(N)=S)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C8H8F3N3S/c1-14(7(12)15)6-2-5(3-13-4-6)8(9,10)11/h2-4H,1H3,(H2,12,15)
InChIKeyUPPDLKQHEPXFLE-UHFFFAOYSA-N
XLogP1.78
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]thiourea?
The IUPAC name of 1-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]thiourea (CID 174270085) is 1-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]thiourea.
What is the SMILES notation for 1-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]thiourea?
The canonical SMILES for 1-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]thiourea is CN(C(N)=S)c1cncc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]thiourea?
The InChIKey is UPPDLKQHEPXFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3S/c1-14(7(12)15)6-2-5(3-13-4-6)8(9,10)11/h2-4H,1H3,(H2,12,15).
What are the key properties of 1-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]thiourea?
1-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]thiourea has a molecular weight of 235.23 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]thiourea is sourced from PubChem (CID 174270085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).