[4-methoxy-2-(trifluoromethyl)phenyl]thiourea

C9H9F3N2OS — CID 58923517

IUPAC[4-methoxy-2-(trifluoromethyl)phenyl]thiourea
SMILESCOc1ccc(NC(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C9H9F3N2OS/c1-15-5-2-3-7(14-8(13)16)6(4-5)9(10,11)12/h2-4H,1H3,(H3,13,14,16)
InChIKeyJYNWMLSDDGGTIC-UHFFFAOYSA-N
MW250.24 g/mol
LogP2.37
Rot. Bonds2

About [4-methoxy-2-(trifluoromethyl)phenyl]thiourea

[4-methoxy-2-(trifluoromethyl)phenyl]thiourea (PubChem CID 58923517) has the molecular formula C9H9F3N2OS and a molecular weight of 250.24 g/mol. Its IUPAC name is [4-methoxy-2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name[4-methoxy-2-(trifluoromethyl)phenyl]thiourea
PubChem CID58923517
Molecular FormulaC9H9F3N2OS
Molecular Weight250.24 g/mol
Exact Mass250.04
IUPAC Name[4-methoxy-2-(trifluoromethyl)phenyl]thiourea
SMILESCOc1ccc(NC(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C9H9F3N2OS/c1-15-5-2-3-7(14-8(13)16)6(4-5)9(10,11)12/h2-4H,1H3,(H3,13,14,16)
InChIKeyJYNWMLSDDGGTIC-UHFFFAOYSA-N
XLogP2.37
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of [4-methoxy-2-(trifluoromethyl)phenyl]thiourea (CID 58923517) is [4-methoxy-2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for [4-methoxy-2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for [4-methoxy-2-(trifluoromethyl)phenyl]thiourea is COc1ccc(NC(N)=S)c(C(F)(F)F)c1.
What is the InChIKey of [4-methoxy-2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is JYNWMLSDDGGTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2OS/c1-15-5-2-3-7(14-8(13)16)6(4-5)9(10,11)12/h2-4H,1H3,(H3,13,14,16).
What are the key properties of [4-methoxy-2-(trifluoromethyl)phenyl]thiourea?
[4-methoxy-2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 250.24 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 58923517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).