1-(2-fluorophenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea

C22H23FN6S — CID 6903282

IUPAC1-(2-fluorophenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)Nc1ccccc1F
InChIInChI=1S/C22H23FN6S/c1-16-18(15-24-26-22(30)25-20-12-6-5-11-19(20)23)21(28-13-7-8-14-28)29(27-16)17-9-3-2-4-10-17/h2-6,9-12,15H,7-8,13-14H2,1H3,(H2,25,26,30)/b24-15+
InChIKeyXVMDUCPLYPUKEG-BUVRLJJBSA-N
MW422.53 g/mol
LogP4.24
Rot. Bonds5

About 1-(2-fluorophenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea

1-(2-fluorophenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea (PubChem CID 6903282) has the molecular formula C22H23FN6S and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea
PubChem CID6903282
Molecular FormulaC22H23FN6S
Molecular Weight422.53 g/mol
Exact Mass422.17
IUPAC Name1-(2-fluorophenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)Nc1ccccc1F
InChIInChI=1S/C22H23FN6S/c1-16-18(15-24-26-22(30)25-20-12-6-5-11-19(20)23)21(28-13-7-8-14-28)29(27-16)17-9-3-2-4-10-17/h2-6,9-12,15H,7-8,13-14H2,1H3,(H2,25,26,30)/b24-15+
InChIKeyXVMDUCPLYPUKEG-BUVRLJJBSA-N
XLogP4.24
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea (CID 6903282) is 1-(2-fluorophenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea is Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea?
The InChIKey is XVMDUCPLYPUKEG-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H23FN6S/c1-16-18(15-24-26-22(30)25-20-12-6-5-11-19(20)23)21(28-13-7-8-14-28)29(27-16)17-9-3-2-4-10-17/h2-6,9-12,15H,7-8,13-14H2,1H3,(H2,25,26,30)/b24-15+.
What are the key properties of 1-(2-fluorophenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea?
1-(2-fluorophenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea has a molecular weight of 422.53 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 6903282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).