1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea

C20H19ClFN5S — CID 2444444

IUPAC1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)NN=Cc2c(C)nn(-c3ccc(F)cc3)c2Cl)c1
InChIInChI=1S/C20H19ClFN5S/c1-12-4-5-13(2)18(10-12)24-20(28)25-23-11-17-14(3)26-27(19(17)21)16-8-6-15(22)7-9-16/h4-11H,1-3H3,(H2,24,25,28)
InChIKeyUSXQONZCWPSWSS-UHFFFAOYSA-N
MW415.93 g/mol
LogP4.91
Rot. Bonds4

About 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea

1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea (PubChem CID 2444444) has the molecular formula C20H19ClFN5S and a molecular weight of 415.93 g/mol. Its IUPAC name is 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
PubChem CID2444444
Molecular FormulaC20H19ClFN5S
Molecular Weight415.93 g/mol
Exact Mass415.10
IUPAC Name1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)NN=Cc2c(C)nn(-c3ccc(F)cc3)c2Cl)c1
InChIInChI=1S/C20H19ClFN5S/c1-12-4-5-13(2)18(10-12)24-20(28)25-23-11-17-14(3)26-27(19(17)21)16-8-6-15(22)7-9-16/h4-11H,1-3H3,(H2,24,25,28)
InChIKeyUSXQONZCWPSWSS-UHFFFAOYSA-N
XLogP4.91
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-methoxyethyl)thiourea
CID 6892970
1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)thiourea
CID 4019111
N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2,4-difluoroaniline
CID 9058452
N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 2344277
N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)acetamide
CID 6893283
N-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 2127415
N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 2122618
5-chloro-N-(5-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 9097679
N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 8005059
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 681237
N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 46662584
1-[(Z)-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175692

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea (CID 2444444) is 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea is Cc1ccc(C)c(NC(=S)NN=Cc2c(C)nn(-c3ccc(F)cc3)c2Cl)c1.
What is the InChIKey of 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea?
The InChIKey is USXQONZCWPSWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5S/c1-12-4-5-13(2)18(10-12)24-20(28)25-23-11-17-14(3)26-27(19(17)21)16-8-6-15(22)7-9-16/h4-11H,1-3H3,(H2,24,25,28).
What are the key properties of 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea?
1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea has a molecular weight of 415.93 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea is sourced from PubChem (CID 2444444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).