1-[(2-hydroxy-5-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea

C16H14F3N3O2S — CID 2824488

IUPAC1-[(2-hydroxy-5-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc(O)c(C(=O)NNC(=S)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C16H14F3N3O2S/c1-9-6-7-13(23)10(8-9)14(24)21-22-15(25)20-12-5-3-2-4-11(12)16(17,18)19/h2-8,23H,1H3,(H,21,24)(H2,20,22,25)
InChIKeyIDNUDVLCIYPUTK-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.35
Rot. Bonds2

About 1-[(2-hydroxy-5-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(2-hydroxy-5-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 2824488) has the molecular formula C16H14F3N3O2S and a molecular weight of 369.37 g/mol. Its IUPAC name is 1-[(2-hydroxy-5-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2-hydroxy-5-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID2824488
Molecular FormulaC16H14F3N3O2S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Name1-[(2-hydroxy-5-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc(O)c(C(=O)NNC(=S)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C16H14F3N3O2S/c1-9-6-7-13(23)10(8-9)14(24)21-22-15(25)20-12-5-3-2-4-11(12)16(17,18)19/h2-8,23H,1H3,(H,21,24)(H2,20,22,25)
InChIKeyIDNUDVLCIYPUTK-UHFFFAOYSA-N
XLogP3.35
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-5-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(2-hydroxy-5-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 2824488) is 1-[(2-hydroxy-5-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2-hydroxy-5-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(2-hydroxy-5-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea is Cc1ccc(O)c(C(=O)NNC(=S)Nc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 1-[(2-hydroxy-5-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is IDNUDVLCIYPUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2S/c1-9-6-7-13(23)10(8-9)14(24)21-22-15(25)20-12-5-3-2-4-11(12)16(17,18)19/h2-8,23H,1H3,(H,21,24)(H2,20,22,25).
What are the key properties of 1-[(2-hydroxy-5-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(2-hydroxy-5-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 369.37 g/mol, XLogP of 3.35, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-5-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2824488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).