1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-cyclopentylthiourea

C16H18ClFN4S — CID 2211057

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-cyclopentylthiourea
SMILESFc1cccc(Cl)c1Cn1cc(NC(=S)NC2CCCC2)cn1
InChIInChI=1S/C16H18ClFN4S/c17-14-6-3-7-15(18)13(14)10-22-9-12(8-19-22)21-16(23)20-11-4-1-2-5-11/h3,6-9,11H,1-2,4-5,10H2,(H2,20,21,23)
InChIKeyDNMIZXKAENSXIH-UHFFFAOYSA-N
MW352.87 g/mol
LogP3.95
Rot. Bonds4

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-cyclopentylthiourea

1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-cyclopentylthiourea (PubChem CID 2211057) has the molecular formula C16H18ClFN4S and a molecular weight of 352.87 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-cyclopentylthiourea.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-cyclopentylthiourea
PubChem CID2211057
Molecular FormulaC16H18ClFN4S
Molecular Weight352.87 g/mol
Exact Mass352.09
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-cyclopentylthiourea
SMILESFc1cccc(Cl)c1Cn1cc(NC(=S)NC2CCCC2)cn1
InChIInChI=1S/C16H18ClFN4S/c17-14-6-3-7-15(18)13(14)10-22-9-12(8-19-22)21-16(23)20-11-4-1-2-5-11/h3,6-9,11H,1-2,4-5,10H2,(H2,20,21,23)
InChIKeyDNMIZXKAENSXIH-UHFFFAOYSA-N
XLogP3.95
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-cyclopentylthiourea?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-cyclopentylthiourea (CID 2211057) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-cyclopentylthiourea.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-cyclopentylthiourea?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-cyclopentylthiourea is Fc1cccc(Cl)c1Cn1cc(NC(=S)NC2CCCC2)cn1.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-cyclopentylthiourea?
The InChIKey is DNMIZXKAENSXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4S/c17-14-6-3-7-15(18)13(14)10-22-9-12(8-19-22)21-16(23)20-11-4-1-2-5-11/h3,6-9,11H,1-2,4-5,10H2,(H2,20,21,23).
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-cyclopentylthiourea?
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-cyclopentylthiourea has a molecular weight of 352.87 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-cyclopentylthiourea is sourced from PubChem (CID 2211057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).