1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylthiourea

C11H10ClF3N2S — CID 715262

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylthiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)NC2CC2)c1
InChIInChI=1S/C11H10ClF3N2S/c12-8-4-1-6(11(13,14)15)5-9(8)17-10(18)16-7-2-3-7/h1,4-5,7H,2-3H2,(H2,16,17,18)
InChIKeyYADRQLOTHXAEIS-UHFFFAOYSA-N
MW294.73 g/mol
LogP3.81
Rot. Bonds2

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylthiourea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylthiourea (PubChem CID 715262) has the molecular formula C11H10ClF3N2S and a molecular weight of 294.73 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylthiourea
PubChem CID715262
Molecular FormulaC11H10ClF3N2S
Molecular Weight294.73 g/mol
Exact Mass294.02
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylthiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)NC2CC2)c1
InChIInChI=1S/C11H10ClF3N2S/c12-8-4-1-6(11(13,14)15)5-9(8)17-10(18)16-7-2-3-7/h1,4-5,7H,2-3H2,(H2,16,17,18)
InChIKeyYADRQLOTHXAEIS-UHFFFAOYSA-N
XLogP3.81
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.73
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylthiourea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylthiourea (CID 715262) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylthiourea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylthiourea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylthiourea is FC(F)(F)c1ccc(Cl)c(NC(=S)NC2CC2)c1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylthiourea?
The InChIKey is YADRQLOTHXAEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N2S/c12-8-4-1-6(11(13,14)15)5-9(8)17-10(18)16-7-2-3-7/h1,4-5,7H,2-3H2,(H2,16,17,18).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylthiourea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylthiourea has a molecular weight of 294.73 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylthiourea is sourced from PubChem (CID 715262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).