1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-sulfamoylphenyl)thiourea

C19H20FN5O2S2 — CID 19677153

IUPAC1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-sulfamoylphenyl)thiourea
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H20FN5O2S2/c1-12-18(13(2)25(24-12)11-14-3-5-15(20)6-4-14)23-19(28)22-16-7-9-17(10-8-16)29(21,26)27/h3-10H,11H2,1-2H3,(H2,21,26,27)(H2,22,23,28)
InChIKeyHGOYMBUKGWYWED-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.14
Rot. Bonds5

About 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-sulfamoylphenyl)thiourea

1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-sulfamoylphenyl)thiourea (PubChem CID 19677153) has the molecular formula C19H20FN5O2S2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-sulfamoylphenyl)thiourea
PubChem CID19677153
Molecular FormulaC19H20FN5O2S2
Molecular Weight433.53 g/mol
Exact Mass433.10
IUPAC Name1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-sulfamoylphenyl)thiourea
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H20FN5O2S2/c1-12-18(13(2)25(24-12)11-14-3-5-15(20)6-4-14)23-19(28)22-16-7-9-17(10-8-16)29(21,26)27/h3-10H,11H2,1-2H3,(H2,21,26,27)(H2,22,23,28)
InChIKeyHGOYMBUKGWYWED-UHFFFAOYSA-N
XLogP3.14
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342478
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea
CID 19677121
1-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342487
1-(3-chloro-4-methylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677134
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677119
1-(3-acetylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 17300732
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19679458
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19677021
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342545
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 19342665
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 19677964
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342397

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-sulfamoylphenyl)thiourea (CID 19677153) is 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-sulfamoylphenyl)thiourea is Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=S)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is HGOYMBUKGWYWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2S2/c1-12-18(13(2)25(24-12)11-14-3-5-15(20)6-4-14)23-19(28)22-16-7-9-17(10-8-16)29(21,26)27/h3-10H,11H2,1-2H3,(H2,21,26,27)(H2,22,23,28).
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-sulfamoylphenyl)thiourea?
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 433.53 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 19677153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).