1-(4-butan-2-ylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea

C21H19F5N4S — CID 2954626

IUPAC1-(4-butan-2-ylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCCC(C)c1ccc(NC(=S)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1
InChIInChI=1S/C21H19F5N4S/c1-3-11(2)12-4-6-13(7-5-12)27-21(31)28-15-8-9-30(29-15)10-14-16(22)18(24)20(26)19(25)17(14)23/h4-9,11H,3,10H2,1-2H3,(H2,27,28,29,31)
InChIKeyOBVMFDRJWNFABR-UHFFFAOYSA-N
MW454.47 g/mol
LogP5.95
Rot. Bonds6

About 1-(4-butan-2-ylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea

1-(4-butan-2-ylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 2954626) has the molecular formula C21H19F5N4S and a molecular weight of 454.47 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID2954626
Molecular FormulaC21H19F5N4S
Molecular Weight454.47 g/mol
Exact Mass454.13
IUPAC Name1-(4-butan-2-ylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCCC(C)c1ccc(NC(=S)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1
InChIInChI=1S/C21H19F5N4S/c1-3-11(2)12-4-6-13(7-5-12)27-21(31)28-15-8-9-30(29-15)10-14-16(22)18(24)20(26)19(25)17(14)23/h4-9,11H,3,10H2,1-2H3,(H2,27,28,29,31)
InChIKeyOBVMFDRJWNFABR-UHFFFAOYSA-N
XLogP5.95
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethylamino)phenyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 145967321
3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-1-carboxamide
CID 1473148
3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-1-carbothioamide
CID 1473151
N-(2,4-Difluorophenyl)-N'-[1-(2-fluorobenzyl)-1H-pyrazol-3-YL]urea
CID 2955816
4-(4-aminophenyl)-6-[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]-1H-pyrimidine-2-thione
CID 57395957
N-(1-methyl-3-phenyl-1h-pyrazol-5-yl)-4-(3-(trifluoromethyl)phenyl)piperazine-1-carbothioamide
CID 146037862
piCRAC-1
CID 155930756
N-Allyl-N'-[1-(2-methylbenzyl)-1H-pyrazol-3-YL]thiourea
CID 2172585
3-amino-N-(4-cyclohexylphenyl)pyrazole-1-carbothioamide
CID 178305859
1-(4-cyclohexylphenyl)-3-(1H-pyrazol-5-yl)thiourea
CID 178318131
1-(4-fluorobenzyl)-3-[3-(1H-pyrazol-1-ylmethyl)phenyl]thiourea
CID 970237
1-(1-methyl-1H-pyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 970491

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-(4-butan-2-ylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 2954626) is 1-(4-butan-2-ylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea is CCC(C)c1ccc(NC(=S)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is OBVMFDRJWNFABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4S/c1-3-11(2)12-4-6-13(7-5-12)27-21(31)28-15-8-9-30(29-15)10-14-16(22)18(24)20(26)19(25)17(14)23/h4-9,11H,3,10H2,1-2H3,(H2,27,28,29,31).
What are the key properties of 1-(4-butan-2-ylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
1-(4-butan-2-ylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 454.47 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 2954626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).