1-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea

C21H22F2N6S — CID 18523458

IUPAC1-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea
SMILESCN1CCN(c2ccc(NC(=S)Nc3cc(-c4c(F)cccc4F)[nH]n3)cc2)CC1
InChIInChI=1S/C21H22F2N6S/c1-28-9-11-29(12-10-28)15-7-5-14(6-8-15)24-21(30)25-19-13-18(26-27-19)20-16(22)3-2-4-17(20)23/h2-8,13H,9-12H2,1H3,(H3,24,25,26,27,30)
InChIKeyAAODAEPXQGHSPE-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.92
Rot. Bonds4

About 1-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea

1-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea (PubChem CID 18523458) has the molecular formula C21H22F2N6S and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea
PubChem CID18523458
Molecular FormulaC21H22F2N6S
Molecular Weight428.51 g/mol
Exact Mass428.16
IUPAC Name1-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea
SMILESCN1CCN(c2ccc(NC(=S)Nc3cc(-c4c(F)cccc4F)[nH]n3)cc2)CC1
InChIInChI=1S/C21H22F2N6S/c1-28-9-11-29(12-10-28)15-7-5-14(6-8-15)24-21(30)25-19-13-18(26-27-19)20-16(22)3-2-4-17(20)23/h2-8,13H,9-12H2,1H3,(H3,24,25,26,27,30)
InChIKeyAAODAEPXQGHSPE-UHFFFAOYSA-N
XLogP3.92
TPSA59.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Phenethyl-4-(5-phenyl-1H-pyrazol-3-yl)-piperazine
CID 10735344
N,N'-bis[5-(4-fluorophenyl)-1H-pyrazol-3-yl]ethane-1,2-diamine
CID 24954231
N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 134429286
3-(((2-(trifluoromethyl)benzyl)(cyclohexylmethyl)amino)methyl)-N-(2,3-dimethylphenyl)-1H-pyrazol-5-amine
CID 44411236
5-cyclopropyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-amine
CID 171358343
1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidine
CID 139225373
1-benzyl-3-(5-methyl-1H-pyrazol-3-yl)thiourea
CID 4844369
Sdccgsbi-0138780.P001
CID 2990523
1-(3-(2-fluorophenyl)-1H-pyrazol-5-yl)piperazine dihydrochloride
CID 155821881
4-(4-fluorophenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione
CID 139213703
N-(1,3-dimethyl-1h-pyrazol-5-yl)-4-(4-(trifluoromethyl)benzyl)piperazine-1-carbothioamide
CID 146037822
N-(1-methyl-3-phenyl-1h-pyrazol-5-yl)-4-(3-(trifluoromethyl)phenyl)piperazine-1-carbothioamide
CID 146037862

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea (CID 18523458) is 1-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea is CN1CCN(c2ccc(NC(=S)Nc3cc(-c4c(F)cccc4F)[nH]n3)cc2)CC1.
What is the InChIKey of 1-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea?
The InChIKey is AAODAEPXQGHSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6S/c1-28-9-11-29(12-10-28)15-7-5-14(6-8-15)24-21(30)25-19-13-18(26-27-19)20-16(22)3-2-4-17(20)23/h2-8,13H,9-12H2,1H3,(H3,24,25,26,27,30).
What are the key properties of 1-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea?
1-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea has a molecular weight of 428.51 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea is sourced from PubChem (CID 18523458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).