6-chloro-5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrimidine-2-thione

C8H7ClFN5S — CID 89006256

IUPAC6-chloro-5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrimidine-2-thione
SMILESCc1cc(Nc2nc(=S)[nH]c(Cl)c2F)n[nH]1
InChIInChI=1S/C8H7ClFN5S/c1-3-2-4(15-14-3)11-7-5(10)6(9)12-8(16)13-7/h2H,1H3,(H3,11,12,13,14,15,16)
InChIKeyRGPPUPIEHIHMPQ-UHFFFAOYSA-N
MW259.70 g/mol
LogP2.71
Rot. Bonds2

About 6-chloro-5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrimidine-2-thione

6-chloro-5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrimidine-2-thione (PubChem CID 89006256) has the molecular formula C8H7ClFN5S and a molecular weight of 259.70 g/mol. Its IUPAC name is 6-chloro-5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-chloro-5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrimidine-2-thione
PubChem CID89006256
Molecular FormulaC8H7ClFN5S
Molecular Weight259.70 g/mol
Exact Mass259.01
IUPAC Name6-chloro-5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrimidine-2-thione
SMILESCc1cc(Nc2nc(=S)[nH]c(Cl)c2F)n[nH]1
InChIInChI=1S/C8H7ClFN5S/c1-3-2-4(15-14-3)11-7-5(10)6(9)12-8(16)13-7/h2H,1H3,(H3,11,12,13,14,15,16)
InChIKeyRGPPUPIEHIHMPQ-UHFFFAOYSA-N
XLogP2.71
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrimidine-2-thione 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 6-chloro-5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrimidine-2-thione?
The IUPAC name of 6-chloro-5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrimidine-2-thione (CID 89006256) is 6-chloro-5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-chloro-5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrimidine-2-thione?
The canonical SMILES for 6-chloro-5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrimidine-2-thione is Cc1cc(Nc2nc(=S)[nH]c(Cl)c2F)n[nH]1.
What is the InChIKey of 6-chloro-5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrimidine-2-thione?
The InChIKey is RGPPUPIEHIHMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFN5S/c1-3-2-4(15-14-3)11-7-5(10)6(9)12-8(16)13-7/h2H,1H3,(H3,11,12,13,14,15,16).
What are the key properties of 6-chloro-5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrimidine-2-thione?
6-chloro-5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrimidine-2-thione has a molecular weight of 259.70 g/mol, XLogP of 2.71, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrimidine-2-thione is sourced from PubChem (CID 89006256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).