1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea

C10H11F3N2OS2 — CID 89320302

IUPAC1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea
SMILESOCCNC(=S)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H11F3N2OS2/c11-10(12,13)18-8-3-1-7(2-4-8)15-9(17)14-5-6-16/h1-4,16H,5-6H2,(H2,14,15,17)
InChIKeyUAKNRSHMMGETOW-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.58
Rot. Bonds4

About 1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea

1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea (PubChem CID 89320302) has the molecular formula C10H11F3N2OS2 and a molecular weight of 296.34 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea
PubChem CID89320302
Molecular FormulaC10H11F3N2OS2
Molecular Weight296.34 g/mol
Exact Mass296.03
IUPAC Name1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea
SMILESOCCNC(=S)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H11F3N2OS2/c11-10(12,13)18-8-3-1-7(2-4-8)15-9(17)14-5-6-16/h1-4,16H,5-6H2,(H2,14,15,17)
InChIKeyUAKNRSHMMGETOW-UHFFFAOYSA-N
XLogP2.58
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.58
H-Bond Donors ≤ 53
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)-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea?
The IUPAC name of 1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea (CID 89320302) is 1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea is OCCNC(=S)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea?
The InChIKey is UAKNRSHMMGETOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2OS2/c11-10(12,13)18-8-3-1-7(2-4-8)15-9(17)14-5-6-16/h1-4,16H,5-6H2,(H2,14,15,17).
What are the key properties of 1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea?
1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea has a molecular weight of 296.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea is sourced from PubChem (CID 89320302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).