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

C10H11F3N2OS — CID 17312697

IUPAC1-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESOCCNC(=S)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H11F3N2OS/c11-10(12,13)7-1-3-8(4-2-7)15-9(17)14-5-6-16/h1-4,16H,5-6H2,(H2,14,15,17)
InChIKeyPRIOXKMESRGCPR-UHFFFAOYSA-N
MW264.27 g/mol
LogP1.98
Rot. Bonds3

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

1-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 17312697) has the molecular formula C10H11F3N2OS and a molecular weight of 264.27 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID17312697
Molecular FormulaC10H11F3N2OS
Molecular Weight264.27 g/mol
Exact Mass264.05
IUPAC Name1-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESOCCNC(=S)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H11F3N2OS/c11-10(12,13)7-1-3-8(4-2-7)15-9(17)14-5-6-16/h1-4,16H,5-6H2,(H2,14,15,17)
InChIKeyPRIOXKMESRGCPR-UHFFFAOYSA-N
XLogP1.98
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 51.98
H-Bond Donors ≤ 53
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-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenyl]thiourea (CID 17312697) is 1-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenyl]thiourea is OCCNC(=S)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is PRIOXKMESRGCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2OS/c11-10(12,13)7-1-3-8(4-2-7)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-(trifluoromethyl)phenyl]thiourea?
1-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 264.27 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17312697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).