1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea

C12H14ClFN2S — CID 2105676

IUPAC1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
SMILESFc1ccc(NC(=S)NC2CCCC2)cc1Cl
InChIInChI=1S/C12H14ClFN2S/c13-10-7-9(5-6-11(10)14)16-12(17)15-8-3-1-2-4-8/h5-8H,1-4H2,(H2,15,16,17)
InChIKeyRDHGWOJXEBKKJI-UHFFFAOYSA-N
MW272.78 g/mol
LogP3.71
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea

1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea (PubChem CID 2105676) has the molecular formula C12H14ClFN2S and a molecular weight of 272.78 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
PubChem CID2105676
Molecular FormulaC12H14ClFN2S
Molecular Weight272.78 g/mol
Exact Mass272.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
SMILESFc1ccc(NC(=S)NC2CCCC2)cc1Cl
InChIInChI=1S/C12H14ClFN2S/c13-10-7-9(5-6-11(10)14)16-12(17)15-8-3-1-2-4-8/h5-8H,1-4H2,(H2,15,16,17)
InChIKeyRDHGWOJXEBKKJI-UHFFFAOYSA-N
XLogP3.71
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea 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-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea
CID 8669396
1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea
CID 8669353
1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea
CID 115577568
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea
CID 87655575
1-(3-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8625546
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea
CID 100601519
1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-cyclohexylethyl]thiourea
CID 42645366
1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 3495609
1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea
CID 971925
1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 115605177
3-chloro-N-cyclopentyl-4-fluoroaniline
CID 28938400

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea (CID 2105676) is 1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea is Fc1ccc(NC(=S)NC2CCCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea?
The InChIKey is RDHGWOJXEBKKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2S/c13-10-7-9(5-6-11(10)14)16-12(17)15-8-3-1-2-4-8/h5-8H,1-4H2,(H2,15,16,17).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea?
1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea has a molecular weight of 272.78 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-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea is sourced from PubChem (CID 2105676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).