N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3,5-bis(trifluoromethyl)benzamide

C16H9ClF6N2O2S — CID 90204772

IUPACN-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NC(=S)Nc1cc(Cl)ccc1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H9ClF6N2O2S/c17-10-1-2-12(26)11(6-10)24-14(28)25-13(27)7-3-8(15(18,19)20)5-9(4-7)16(21,22)23/h1-6,26H,(H2,24,25,27,28)
InChIKeyFYRUSCUAMSDJIW-UHFFFAOYSA-N
MW442.77 g/mol
LogP5.21
Rot. Bonds2

About N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3,5-bis(trifluoromethyl)benzamide

N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 90204772) has the molecular formula C16H9ClF6N2O2S and a molecular weight of 442.77 g/mol. Its IUPAC name is N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID90204772
Molecular FormulaC16H9ClF6N2O2S
Molecular Weight442.77 g/mol
Exact Mass442.00
IUPAC NameN-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NC(=S)Nc1cc(Cl)ccc1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H9ClF6N2O2S/c17-10-1-2-12(26)11(6-10)24-14(28)25-13(27)7-3-8(15(18,19)20)5-9(4-7)16(21,22)23/h1-6,26H,(H2,24,25,27,28)
InChIKeyFYRUSCUAMSDJIW-UHFFFAOYSA-N
XLogP5.21
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3,5-bis(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3,5-bis(trifluoromethyl)benzamide (CID 90204772) is N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3,5-bis(trifluoromethyl)benzamide is O=C(NC(=S)Nc1cc(Cl)ccc1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is FYRUSCUAMSDJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF6N2O2S/c17-10-1-2-12(26)11(6-10)24-14(28)25-13(27)7-3-8(15(18,19)20)5-9(4-7)16(21,22)23/h1-6,26H,(H2,24,25,27,28).
What are the key properties of N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3,5-bis(trifluoromethyl)benzamide?
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 442.77 g/mol, XLogP of 5.21, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 90204772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).