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

C16H14ClF3N2O2S — CID 87655256

IUPAC1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCC(O)c1cc(NC(=S)Nc2ccc(C(F)(F)F)cc2)cc(Cl)c1O
InChIInChI=1S/C16H14ClF3N2O2S/c1-8(23)12-6-11(7-13(17)14(12)24)22-15(25)21-10-4-2-9(3-5-10)16(18,19)20/h2-8,23-24H,1H3,(H2,21,22,25)
InChIKeyXFPFXZHCHKWLEG-UHFFFAOYSA-N
MW390.81 g/mol
LogP4.93
Rot. Bonds3

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

1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 87655256) has the molecular formula C16H14ClF3N2O2S and a molecular weight of 390.81 g/mol. Its IUPAC name is 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID87655256
Molecular FormulaC16H14ClF3N2O2S
Molecular Weight390.81 g/mol
Exact Mass390.04
IUPAC Name1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCC(O)c1cc(NC(=S)Nc2ccc(C(F)(F)F)cc2)cc(Cl)c1O
InChIInChI=1S/C16H14ClF3N2O2S/c1-8(23)12-6-11(7-13(17)14(12)24)22-15(25)21-10-4-2-9(3-5-10)16(18,19)20/h2-8,23-24H,1H3,(H2,21,22,25)
InChIKeyXFPFXZHCHKWLEG-UHFFFAOYSA-N
XLogP4.93
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.81
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,5-dichlorophenyl)thiourea
CID 87656382
1-tert-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]thiourea
CID 87655541
1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17262922
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 19649224
1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 5053889
1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17312818
1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 115570489
1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-cyclohexylurea;1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 160802020
1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100654333
1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100747576
1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea
CID 69009211
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea
CID 53488933

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 87655256) is 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]thiourea is CC(O)c1cc(NC(=S)Nc2ccc(C(F)(F)F)cc2)cc(Cl)c1O.
What is the InChIKey of 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is XFPFXZHCHKWLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O2S/c1-8(23)12-6-11(7-13(17)14(12)24)22-15(25)21-10-4-2-9(3-5-10)16(18,19)20/h2-8,23-24H,1H3,(H2,21,22,25).
What are the key properties of 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 390.81 g/mol, XLogP of 4.93, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 87655256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).