1-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]thiourea

C11H11F3N2OS — CID 113219617

IUPAC1-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]thiourea
SMILESFC(F)(F)Oc1ccccc1NC(=S)NC1CC1
InChIInChI=1S/C11H11F3N2OS/c12-11(13,14)17-9-4-2-1-3-8(9)16-10(18)15-7-5-6-7/h1-4,7H,5-6H2,(H2,15,16,18)
InChIKeyQKZCFEMANLDQGT-UHFFFAOYSA-N
MW276.28 g/mol
LogP3.03
Rot. Bonds3

About 1-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]thiourea

1-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]thiourea (PubChem CID 113219617) has the molecular formula C11H11F3N2OS and a molecular weight of 276.28 g/mol. Its IUPAC name is 1-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]thiourea
PubChem CID113219617
Molecular FormulaC11H11F3N2OS
Molecular Weight276.28 g/mol
Exact Mass276.05
IUPAC Name1-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]thiourea
SMILESFC(F)(F)Oc1ccccc1NC(=S)NC1CC1
InChIInChI=1S/C11H11F3N2OS/c12-11(13,14)17-9-4-2-1-3-8(9)16-10(18)15-7-5-6-7/h1-4,7H,5-6H2,(H2,15,16,18)
InChIKeyQKZCFEMANLDQGT-UHFFFAOYSA-N
XLogP3.03
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 53.03
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 1-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]thiourea (CID 113219617) is 1-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]thiourea is FC(F)(F)Oc1ccccc1NC(=S)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is QKZCFEMANLDQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2OS/c12-11(13,14)17-9-4-2-1-3-8(9)16-10(18)15-7-5-6-7/h1-4,7H,5-6H2,(H2,15,16,18).
What are the key properties of 1-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]thiourea?
1-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 276.28 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 113219617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).