1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea

C13H14ClFN4S — CID 19573275

IUPAC1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea
SMILESFc1ccc(NC(=S)NCCCn2cccn2)cc1Cl
InChIInChI=1S/C13H14ClFN4S/c14-11-9-10(3-4-12(11)15)18-13(20)16-5-1-7-19-8-2-6-17-19/h2-4,6,8-9H,1,5,7H2,(H2,16,18,20)
InChIKeyFJHZUANUWCYMLB-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.05
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea

1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea (PubChem CID 19573275) has the molecular formula C13H14ClFN4S and a molecular weight of 312.80 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea
PubChem CID19573275
Molecular FormulaC13H14ClFN4S
Molecular Weight312.80 g/mol
Exact Mass312.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea
SMILESFc1ccc(NC(=S)NCCCn2cccn2)cc1Cl
InChIInChI=1S/C13H14ClFN4S/c14-11-9-10(3-4-12(11)15)18-13(20)16-5-1-7-19-8-2-6-17-19/h2-4,6,8-9H,1,5,7H2,(H2,16,18,20)
InChIKeyFJHZUANUWCYMLB-UHFFFAOYSA-N
XLogP3.05
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)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-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19574660
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
CID 19651101
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572992
1-(4-nitrophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19573263
1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 47199081
1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3,4-dichlorophenyl)thiourea
CID 17299784
1-(3-chloro-4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344082
1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 100664909
1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572965
1-(3-chloro-4-fluorophenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 133216819

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea (CID 19573275) is 1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea is Fc1ccc(NC(=S)NCCCn2cccn2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea?
The InChIKey is FJHZUANUWCYMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4S/c14-11-9-10(3-4-12(11)15)18-13(20)16-5-1-7-19-8-2-6-17-19/h2-4,6,8-9H,1,5,7H2,(H2,16,18,20).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea?
1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea has a molecular weight of 312.80 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea is sourced from PubChem (CID 19573275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).