1-(2,3-dimethylphenyl)-3-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]thiourea

C23H24FN5OS — CID 26030593

IUPAC1-(2,3-dimethylphenyl)-3-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]thiourea
SMILESCc1cccc(NC(=S)NNC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c1C
InChIInChI=1S/C23H24FN5OS/c1-14-6-5-8-19(15(14)2)25-23(31)27-26-22(30)21-18-7-3-4-9-20(18)29(28-21)17-12-10-16(24)11-13-17/h5-6,8,10-13H,3-4,7,9H2,1-2H3,(H,26,30)(H2,25,27,31)
InChIKeyPQXYNWCELUQQPU-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.14
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-3-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]thiourea

1-(2,3-dimethylphenyl)-3-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]thiourea (PubChem CID 26030593) has the molecular formula C23H24FN5OS and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]thiourea
PubChem CID26030593
Molecular FormulaC23H24FN5OS
Molecular Weight437.54 g/mol
Exact Mass437.17
IUPAC Name1-(2,3-dimethylphenyl)-3-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]thiourea
SMILESCc1cccc(NC(=S)NNC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c1C
InChIInChI=1S/C23H24FN5OS/c1-14-6-5-8-19(15(14)2)25-23(31)27-26-22(30)21-18-7-3-4-9-20(18)29(28-21)17-12-10-16(24)11-13-17/h5-6,8,10-13H,3-4,7,9H2,1-2H3,(H,26,30)(H2,25,27,31)
InChIKeyPQXYNWCELUQQPU-UHFFFAOYSA-N
XLogP4.14
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethylphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 17442022
N-(2-carbamoylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 134042509
N-(5-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26017080
N-(2-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16590366
1-(4-fluorophenyl)-N-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 24592437
N-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 24608440
N'-[3-(dimethylamino)benzoyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide
CID 24616339
1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 47017376
N-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 18224743
N-[2-(ethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 46441505
N-tert-butyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 134036515
1-(4-fluorophenyl)-N-[3-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16618962

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]thiourea (CID 26030593) is 1-(2,3-dimethylphenyl)-3-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]thiourea is Cc1cccc(NC(=S)NNC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]thiourea?
The InChIKey is PQXYNWCELUQQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5OS/c1-14-6-5-8-19(15(14)2)25-23(31)27-26-22(30)21-18-7-3-4-9-20(18)29(28-21)17-12-10-16(24)11-13-17/h5-6,8,10-13H,3-4,7,9H2,1-2H3,(H,26,30)(H2,25,27,31).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]thiourea?
1-(2,3-dimethylphenyl)-3-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]thiourea has a molecular weight of 437.54 g/mol, XLogP of 4.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]thiourea is sourced from PubChem (CID 26030593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).