1-(pyridine-3-carbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea

C14H11F3N4OS — CID 970520

IUPAC1-(pyridine-3-carbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=C(NNC(=S)Nc1ccccc1C(F)(F)F)c1cccnc1
InChIInChI=1S/C14H11F3N4OS/c15-14(16,17)10-5-1-2-6-11(10)19-13(23)21-20-12(22)9-4-3-7-18-8-9/h1-8H,(H,20,22)(H2,19,21,23)
InChIKeyOZPCIOGSFDQCFG-UHFFFAOYSA-N
MW340.33 g/mol
LogP2.73
Rot. Bonds2

About 1-(pyridine-3-carbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea

1-(pyridine-3-carbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 970520) has the molecular formula C14H11F3N4OS and a molecular weight of 340.33 g/mol. Its IUPAC name is 1-(pyridine-3-carbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(pyridine-3-carbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID970520
Molecular FormulaC14H11F3N4OS
Molecular Weight340.33 g/mol
Exact Mass340.06
IUPAC Name1-(pyridine-3-carbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=C(NNC(=S)Nc1ccccc1C(F)(F)F)c1cccnc1
InChIInChI=1S/C14H11F3N4OS/c15-14(16,17)10-5-1-2-6-11(10)19-13(23)21-20-12(22)9-4-3-7-18-8-9/h1-8H,(H,20,22)(H2,19,21,23)
InChIKeyOZPCIOGSFDQCFG-UHFFFAOYSA-N
XLogP2.73
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridine-3-carbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(pyridine-3-carbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea (CID 970520) is 1-(pyridine-3-carbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(pyridine-3-carbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(pyridine-3-carbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea is O=C(NNC(=S)Nc1ccccc1C(F)(F)F)c1cccnc1.
What is the InChIKey of 1-(pyridine-3-carbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is OZPCIOGSFDQCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4OS/c15-14(16,17)10-5-1-2-6-11(10)19-13(23)21-20-12(22)9-4-3-7-18-8-9/h1-8H,(H,20,22)(H2,19,21,23).
What are the key properties of 1-(pyridine-3-carbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea?
1-(pyridine-3-carbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 340.33 g/mol, XLogP of 2.73, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridine-3-carbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 970520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).