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

C16H12ClF3N2O2S — CID 121459652

IUPACN-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-methyl-5-(trifluoromethyl)benzamide
SMILESCc1cc(C(=O)NC(=S)Nc2cc(Cl)ccc2O)cc(C(F)(F)F)c1
InChIInChI=1S/C16H12ClF3N2O2S/c1-8-4-9(6-10(5-8)16(18,19)20)14(24)22-15(25)21-12-7-11(17)2-3-13(12)23/h2-7,23H,1H3,(H2,21,22,24,25)
InChIKeyJQWMDUZCXJZCFJ-UHFFFAOYSA-N
MW388.80 g/mol
LogP4.50
Rot. Bonds2

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

N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-methyl-5-(trifluoromethyl)benzamide (PubChem CID 121459652) has the molecular formula C16H12ClF3N2O2S and a molecular weight of 388.80 g/mol. Its IUPAC name is N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-methyl-5-(trifluoromethyl)benzamide
PubChem CID121459652
Molecular FormulaC16H12ClF3N2O2S
Molecular Weight388.80 g/mol
Exact Mass388.03
IUPAC NameN-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-methyl-5-(trifluoromethyl)benzamide
SMILESCc1cc(C(=O)NC(=S)Nc2cc(Cl)ccc2O)cc(C(F)(F)F)c1
InChIInChI=1S/C16H12ClF3N2O2S/c1-8-4-9(6-10(5-8)16(18,19)20)14(24)22-15(25)21-12-7-11(17)2-3-13(12)23/h2-7,23H,1H3,(H2,21,22,24,25)
InChIKeyJQWMDUZCXJZCFJ-UHFFFAOYSA-N
XLogP4.50
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.80
LogP ≤ 54.50
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-methyl-5-(trifluoromethyl)benzamide (CID 121459652) is N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-methyl-5-(trifluoromethyl)benzamide is Cc1cc(C(=O)NC(=S)Nc2cc(Cl)ccc2O)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is JQWMDUZCXJZCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O2S/c1-8-4-9(6-10(5-8)16(18,19)20)14(24)22-15(25)21-12-7-11(17)2-3-13(12)23/h2-7,23H,1H3,(H2,21,22,24,25).
What are the key properties of N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-methyl-5-(trifluoromethyl)benzamide?
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 388.80 g/mol, XLogP of 4.50, 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-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 121459652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).