1-cyclopropyl-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea

C11H7F7N2S — CID 17262892

IUPAC1-cyclopropyl-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea
SMILESFc1c(F)c(C(F)(F)F)c(F)c(F)c1NC(=S)NC1CC1
InChIInChI=1S/C11H7F7N2S/c12-5-4(11(16,17)18)6(13)8(15)9(7(5)14)20-10(21)19-3-1-2-3/h3H,1-2H2,(H2,19,20,21)
InChIKeyWGCNXEJBNMXOOB-UHFFFAOYSA-N
MW332.24 g/mol
LogP3.71
Rot. Bonds2

About 1-cyclopropyl-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea

1-cyclopropyl-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea (PubChem CID 17262892) has the molecular formula C11H7F7N2S and a molecular weight of 332.24 g/mol. Its IUPAC name is 1-cyclopropyl-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea
PubChem CID17262892
Molecular FormulaC11H7F7N2S
Molecular Weight332.24 g/mol
Exact Mass332.02
IUPAC Name1-cyclopropyl-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea
SMILESFc1c(F)c(C(F)(F)F)c(F)c(F)c1NC(=S)NC1CC1
InChIInChI=1S/C11H7F7N2S/c12-5-4(11(16,17)18)6(13)8(15)9(7(5)14)20-10(21)19-3-1-2-3/h3H,1-2H2,(H2,19,20,21)
InChIKeyWGCNXEJBNMXOOB-UHFFFAOYSA-N
XLogP3.71
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea (CID 17262892) is 1-cyclopropyl-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea is Fc1c(F)c(C(F)(F)F)c(F)c(F)c1NC(=S)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is WGCNXEJBNMXOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F7N2S/c12-5-4(11(16,17)18)6(13)8(15)9(7(5)14)20-10(21)19-3-1-2-3/h3H,1-2H2,(H2,19,20,21).
What are the key properties of 1-cyclopropyl-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea?
1-cyclopropyl-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 332.24 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17262892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).