1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea

C13H15F3N2S — CID 115645245

IUPAC1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea
SMILESFc1cc(NC(=S)NC2CCCCC2)cc(F)c1F
InChIInChI=1S/C13H15F3N2S/c14-10-6-9(7-11(15)12(10)16)18-13(19)17-8-4-2-1-3-5-8/h6-8H,1-5H2,(H2,17,18,19)
InChIKeyQHJGOLRKSRYVRF-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.72
Rot. Bonds2

About 1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea

1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea (PubChem CID 115645245) has the molecular formula C13H15F3N2S and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea
PubChem CID115645245
Molecular FormulaC13H15F3N2S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea
SMILESFc1cc(NC(=S)NC2CCCCC2)cc(F)c1F
InChIInChI=1S/C13H15F3N2S/c14-10-6-9(7-11(15)12(10)16)18-13(19)17-8-4-2-1-3-5-8/h6-8H,1-5H2,(H2,17,18,19)
InChIKeyQHJGOLRKSRYVRF-UHFFFAOYSA-N
XLogP3.72
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.72
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'}

Analyze 1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea
CID 115577568
1-cyclooctyl-3-(3,5-dimethylphenyl)thiourea
CID 19650518
1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea
CID 8669396
1-cyclohexyl-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 115583535
1-cyclohexyl-3-(3-fluorophenyl)thiourea
CID 8657557
1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676
1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 115605177
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
5-(cyclohexylcarbamothioylamino)benzene-1,3-dicarboxylic acid
CID 91687112
1-cycloheptyl-3-phenylthiourea
CID 4085620
1-cyclooctyl-3-(2,6-difluorophenyl)thiourea
CID 100663552
N-cyclohexyl-3,4,5-trifluoroaniline
CID 62810275

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea (CID 115645245) is 1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea is Fc1cc(NC(=S)NC2CCCCC2)cc(F)c1F.
What is the InChIKey of 1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea?
The InChIKey is QHJGOLRKSRYVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2S/c14-10-6-9(7-11(15)12(10)16)18-13(19)17-8-4-2-1-3-5-8/h6-8H,1-5H2,(H2,17,18,19).
What are the key properties of 1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea?
1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea has a molecular weight of 288.34 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea is sourced from PubChem (CID 115645245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).