1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-(4-fluorophenyl)thiourea

C13H13ClFN5OS — CID 22305890

IUPAC1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-(4-fluorophenyl)thiourea
SMILESCc1nn(C)c(C(=O)NN(C(N)=S)c2ccc(F)cc2)c1Cl
InChIInChI=1S/C13H13ClFN5OS/c1-7-10(14)11(19(2)17-7)12(21)18-20(13(16)22)9-5-3-8(15)4-6-9/h3-6H,1-2H3,(H2,16,22)(H,18,21)
InChIKeyNEEUTDMOGVHUFP-UHFFFAOYSA-N
MW341.80 g/mol
LogP1.92
Rot. Bonds2

About 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-(4-fluorophenyl)thiourea

1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-(4-fluorophenyl)thiourea (PubChem CID 22305890) has the molecular formula C13H13ClFN5OS and a molecular weight of 341.80 g/mol. Its IUPAC name is 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-(4-fluorophenyl)thiourea
PubChem CID22305890
Molecular FormulaC13H13ClFN5OS
Molecular Weight341.80 g/mol
Exact Mass341.05
IUPAC Name1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-(4-fluorophenyl)thiourea
SMILESCc1nn(C)c(C(=O)NN(C(N)=S)c2ccc(F)cc2)c1Cl
InChIInChI=1S/C13H13ClFN5OS/c1-7-10(14)11(19(2)17-7)12(21)18-20(13(16)22)9-5-3-8(15)4-6-9/h3-6H,1-2H3,(H2,16,22)(H,18,21)
InChIKeyNEEUTDMOGVHUFP-UHFFFAOYSA-N
XLogP1.92
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-(4-fluorophenyl)thiourea 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-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-(4-fluorophenyl)thiourea (CID 22305890) is 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-(4-fluorophenyl)thiourea is Cc1nn(C)c(C(=O)NN(C(N)=S)c2ccc(F)cc2)c1Cl.
What is the InChIKey of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-(4-fluorophenyl)thiourea?
The InChIKey is NEEUTDMOGVHUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN5OS/c1-7-10(14)11(19(2)17-7)12(21)18-20(13(16)22)9-5-3-8(15)4-6-9/h3-6H,1-2H3,(H2,16,22)(H,18,21).
What are the key properties of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-(4-fluorophenyl)thiourea?
1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-(4-fluorophenyl)thiourea has a molecular weight of 341.80 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-(4-fluorophenyl)thiourea is sourced from PubChem (CID 22305890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).