1-cyclopentyl-3-(2,3,4-trifluorophenyl)thiourea

C12H13F3N2S — CID 116507277

IUPAC1-cyclopentyl-3-(2,3,4-trifluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NC2CCCC2)c(F)c1F
InChIInChI=1S/C12H13F3N2S/c13-8-5-6-9(11(15)10(8)14)17-12(18)16-7-3-1-2-4-7/h5-7H,1-4H2,(H2,16,17,18)
InChIKeySWFAAVVKIHOYPI-UHFFFAOYSA-N
MW274.31 g/mol
LogP3.33
Rot. Bonds2

About 1-cyclopentyl-3-(2,3,4-trifluorophenyl)thiourea

1-cyclopentyl-3-(2,3,4-trifluorophenyl)thiourea (PubChem CID 116507277) has the molecular formula C12H13F3N2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-cyclopentyl-3-(2,3,4-trifluorophenyl)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-(2,3,4-trifluorophenyl)thiourea
PubChem CID116507277
Molecular FormulaC12H13F3N2S
Molecular Weight274.31 g/mol
Exact Mass274.08
IUPAC Name1-cyclopentyl-3-(2,3,4-trifluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NC2CCCC2)c(F)c1F
InChIInChI=1S/C12H13F3N2S/c13-8-5-6-9(11(15)10(8)14)17-12(18)16-7-3-1-2-4-7/h5-7H,1-4H2,(H2,16,17,18)
InChIKeySWFAAVVKIHOYPI-UHFFFAOYSA-N
XLogP3.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-N-cycloheptyl-1-N-(2,3,4-trifluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109139804
1-(4-chloro-2-methylphenyl)-3-cyclohexylthiourea
CID 800427
1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea
CID 115645245
1-cyclooctyl-3-(2,6-difluorophenyl)thiourea
CID 100663552
N-(2,3,4-trifluorophenyl)cycloheptanamine
CID 29277673
3-N-cyclopentyl-1-N-(2,3,4-trifluorophenyl)benzene-1,3-dicarboxamide
CID 109051962
1-propan-2-yl-3-(2,3,4-trifluorophenyl)thiourea
CID 7991832
1-(2-hydroxycyclohexyl)-3-(2,3,4-trifluorophenyl)urea
CID 75948763
1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-cyclohexyl-3-[6-(2,3,4-trifluoroanilino)pyridazin-3-yl]urea
CID 113051505
1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea
CID 8669396

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(2,3,4-trifluorophenyl)thiourea?
The IUPAC name of 1-cyclopentyl-3-(2,3,4-trifluorophenyl)thiourea (CID 116507277) is 1-cyclopentyl-3-(2,3,4-trifluorophenyl)thiourea.
What is the SMILES notation for 1-cyclopentyl-3-(2,3,4-trifluorophenyl)thiourea?
The canonical SMILES for 1-cyclopentyl-3-(2,3,4-trifluorophenyl)thiourea is Fc1ccc(NC(=S)NC2CCCC2)c(F)c1F.
What is the InChIKey of 1-cyclopentyl-3-(2,3,4-trifluorophenyl)thiourea?
The InChIKey is SWFAAVVKIHOYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2S/c13-8-5-6-9(11(15)10(8)14)17-12(18)16-7-3-1-2-4-7/h5-7H,1-4H2,(H2,16,17,18).
What are the key properties of 1-cyclopentyl-3-(2,3,4-trifluorophenyl)thiourea?
1-cyclopentyl-3-(2,3,4-trifluorophenyl)thiourea has a molecular weight of 274.31 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(2,3,4-trifluorophenyl)thiourea is sourced from PubChem (CID 116507277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).