1-(2-hydroxyethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]thiourea

C9H10F3N3OS — CID 87619033

IUPAC1-(2-hydroxyethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]thiourea
SMILESNC(=S)N(CCO)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C9H10F3N3OS/c10-9(11,12)7-2-1-6(5-14-7)15(3-4-16)8(13)17/h1-2,5,16H,3-4H2,(H2,13,17)
InChIKeyNKFTZJCBRSBINH-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.14
Rot. Bonds3

About 1-(2-hydroxyethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]thiourea

1-(2-hydroxyethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]thiourea (PubChem CID 87619033) has the molecular formula C9H10F3N3OS and a molecular weight of 265.26 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]thiourea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]thiourea
PubChem CID87619033
Molecular FormulaC9H10F3N3OS
Molecular Weight265.26 g/mol
Exact Mass265.05
IUPAC Name1-(2-hydroxyethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]thiourea
SMILESNC(=S)N(CCO)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C9H10F3N3OS/c10-9(11,12)7-2-1-6(5-14-7)15(3-4-16)8(13)17/h1-2,5,16H,3-4H2,(H2,13,17)
InChIKeyNKFTZJCBRSBINH-UHFFFAOYSA-N
XLogP1.14
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-hydroxyethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]thiourea?
The IUPAC name of 1-(2-hydroxyethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]thiourea (CID 87619033) is 1-(2-hydroxyethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]thiourea.
What is the SMILES notation for 1-(2-hydroxyethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]thiourea?
The canonical SMILES for 1-(2-hydroxyethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]thiourea is NC(=S)N(CCO)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 1-(2-hydroxyethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]thiourea?
The InChIKey is NKFTZJCBRSBINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3OS/c10-9(11,12)7-2-1-6(5-14-7)15(3-4-16)8(13)17/h1-2,5,16H,3-4H2,(H2,13,17).
What are the key properties of 1-(2-hydroxyethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]thiourea?
1-(2-hydroxyethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]thiourea has a molecular weight of 265.26 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]thiourea is sourced from PubChem (CID 87619033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).