1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea

C17H16ClF3N2O2S — CID 87654591

IUPAC1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
SMILESOCCc1cc(Cl)cc(NC(=S)NCc2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C17H16ClF3N2O2S/c18-13-7-11(5-6-24)15(25)14(8-13)23-16(26)22-9-10-1-3-12(4-2-10)17(19,20)21/h1-4,7-8,24-25H,5-6,9H2,(H2,22,23,26)
InChIKeyDVJBWBCZLQRLJV-UHFFFAOYSA-N
MW404.84 g/mol
LogP4.09
Rot. Bonds5

About 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea

1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 87654591) has the molecular formula C17H16ClF3N2O2S and a molecular weight of 404.84 g/mol. Its IUPAC name is 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID87654591
Molecular FormulaC17H16ClF3N2O2S
Molecular Weight404.84 g/mol
Exact Mass404.06
IUPAC Name1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
SMILESOCCc1cc(Cl)cc(NC(=S)NCc2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C17H16ClF3N2O2S/c18-13-7-11(5-6-24)15(25)14(8-13)23-16(26)22-9-10-1-3-12(4-2-10)17(19,20)21/h1-4,7-8,24-25H,5-6,9H2,(H2,22,23,26)
InChIKeyDVJBWBCZLQRLJV-UHFFFAOYSA-N
XLogP4.09
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.84
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea (CID 87654591) is 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea is OCCc1cc(Cl)cc(NC(=S)NCc2ccc(C(F)(F)F)cc2)c1O.
What is the InChIKey of 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is DVJBWBCZLQRLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O2S/c18-13-7-11(5-6-24)15(25)14(8-13)23-16(26)22-9-10-1-3-12(4-2-10)17(19,20)21/h1-4,7-8,24-25H,5-6,9H2,(H2,22,23,26).
What are the key properties of 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 404.84 g/mol, XLogP of 4.09, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 87654591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).