[2-(trifluoromethoxy)phenyl]methylthiourea

C9H9F3N2OS — CID 87701994

IUPAC[2-(trifluoromethoxy)phenyl]methylthiourea
SMILESNC(=S)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C9H9F3N2OS/c10-9(11,12)15-7-4-2-1-3-6(7)5-14-8(13)16/h1-4H,5H2,(H3,13,14,16)
InChIKeyMACUWQSWQYWYMJ-UHFFFAOYSA-N
MW250.24 g/mol
LogP1.92
Rot. Bonds3

About [2-(trifluoromethoxy)phenyl]methylthiourea

[2-(trifluoromethoxy)phenyl]methylthiourea (PubChem CID 87701994) has the molecular formula C9H9F3N2OS and a molecular weight of 250.24 g/mol. Its IUPAC name is [2-(trifluoromethoxy)phenyl]methylthiourea.

Molecular Properties

Compound Name[2-(trifluoromethoxy)phenyl]methylthiourea
PubChem CID87701994
Molecular FormulaC9H9F3N2OS
Molecular Weight250.24 g/mol
Exact Mass250.04
IUPAC Name[2-(trifluoromethoxy)phenyl]methylthiourea
SMILESNC(=S)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C9H9F3N2OS/c10-9(11,12)15-7-4-2-1-3-6(7)5-14-8(13)16/h1-4H,5H2,(H3,13,14,16)
InChIKeyMACUWQSWQYWYMJ-UHFFFAOYSA-N
XLogP1.92
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 51.92
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 [2-(trifluoromethoxy)phenyl]methylthiourea?
The IUPAC name of [2-(trifluoromethoxy)phenyl]methylthiourea (CID 87701994) is [2-(trifluoromethoxy)phenyl]methylthiourea.
What is the SMILES notation for [2-(trifluoromethoxy)phenyl]methylthiourea?
The canonical SMILES for [2-(trifluoromethoxy)phenyl]methylthiourea is NC(=S)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of [2-(trifluoromethoxy)phenyl]methylthiourea?
The InChIKey is MACUWQSWQYWYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2OS/c10-9(11,12)15-7-4-2-1-3-6(7)5-14-8(13)16/h1-4H,5H2,(H3,13,14,16).
What are the key properties of [2-(trifluoromethoxy)phenyl]methylthiourea?
[2-(trifluoromethoxy)phenyl]methylthiourea has a molecular weight of 250.24 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethoxy)phenyl]methylthiourea is sourced from PubChem (CID 87701994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).