1-(4-fluorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea

C14H13F4N5OS — CID 998418

IUPAC1-(4-fluorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
SMILESCc1cc(C(F)(F)F)nn1CC(=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C14H13F4N5OS/c1-8-6-11(14(16,17)18)22-23(8)7-12(24)20-21-13(25)19-10-4-2-9(15)3-5-10/h2-6H,7H2,1H3,(H,20,24)(H2,19,21,25)
InChIKeyKVEPFSXEBKZUAV-UHFFFAOYSA-N
MW375.35 g/mol
LogP2.37
Rot. Bonds3

About 1-(4-fluorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea

1-(4-fluorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea (PubChem CID 998418) has the molecular formula C14H13F4N5OS and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
PubChem CID998418
Molecular FormulaC14H13F4N5OS
Molecular Weight375.35 g/mol
Exact Mass375.08
IUPAC Name1-(4-fluorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
SMILESCc1cc(C(F)(F)F)nn1CC(=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C14H13F4N5OS/c1-8-6-11(14(16,17)18)22-23(8)7-12(24)20-21-13(25)19-10-4-2-9(15)3-5-10/h2-6H,7H2,1H3,(H,20,24)(H2,19,21,25)
InChIKeyKVEPFSXEBKZUAV-UHFFFAOYSA-N
XLogP2.37
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.37
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-(4-fluorophenyl)-2-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]hydrazinecarbothioamide
CID 842925
N-(4-chlorophenyl)-2-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}hydrazinecarbothioamide
CID 998527
1-[3-(3,5-Dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
CID 998782
2-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}-N-(4-methylphenyl)hydrazinecarbothioamide
CID 998971
N-(4-fluorophenyl)-2-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)hydrazinecarbothioamide
CID 999091
2-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 999141
2-[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-phenylhydrazinecarbothioamide
CID 999614
2-[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 1000301
N-(3-chlorophenyl)-2-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}hydrazinecarbothioamide
CID 1000430
2-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetyl)-N-phenylhydrazinecarbothioamide
CID 1231788
2-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}-N-{4-nitrophenyl}hydrazinecarbothioamide
CID 4079495
1-[2-(3,5-Dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
CID 4748329

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea (CID 998418) is 1-(4-fluorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea is Cc1cc(C(F)(F)F)nn1CC(=O)NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The InChIKey is KVEPFSXEBKZUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4N5OS/c1-8-6-11(14(16,17)18)22-23(8)7-12(24)20-21-13(25)19-10-4-2-9(15)3-5-10/h2-6H,7H2,1H3,(H,20,24)(H2,19,21,25).
What are the key properties of 1-(4-fluorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
1-(4-fluorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea has a molecular weight of 375.35 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea is sourced from PubChem (CID 998418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).