1-(2,4-dichlorophenyl)-3-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]thiourea

C17H12Cl2FN5S — CID 135650557

IUPAC1-(2,4-dichlorophenyl)-3-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]thiourea
SMILESFc1ccc(-c2[nH]ncc2/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H12Cl2FN5S/c18-12-3-6-15(14(19)7-12)23-17(26)25-22-9-11-8-21-24-16(11)10-1-4-13(20)5-2-10/h1-9H,(H,21,24)(H2,23,25,26)/b22-9+
InChIKeyDMWIJJOIKVTETP-LSFURLLWSA-N
MW408.29 g/mol
LogP4.84
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-3-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]thiourea

1-(2,4-dichlorophenyl)-3-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]thiourea (PubChem CID 135650557) has the molecular formula C17H12Cl2FN5S and a molecular weight of 408.29 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]thiourea
PubChem CID135650557
Molecular FormulaC17H12Cl2FN5S
Molecular Weight408.29 g/mol
Exact Mass407.02
IUPAC Name1-(2,4-dichlorophenyl)-3-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]thiourea
SMILESFc1ccc(-c2[nH]ncc2/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H12Cl2FN5S/c18-12-3-6-15(14(19)7-12)23-17(26)25-22-9-11-8-21-24-16(11)10-1-4-13(20)5-2-10/h1-9H,(H,21,24)(H2,23,25,26)/b22-9+
InChIKeyDMWIJJOIKVTETP-LSFURLLWSA-N
XLogP4.84
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(2E)-N-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-1H-pyrazol-4-yl)methylidene]hydrazinecarbothioamide
CID 6884492
1-(2,4-dichlorophenyl)-3-(1H-indazol-6-yl)thiourea
CID 2396755
1-(4-chlorophenyl)-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea
CID 135679508
1-(4-chlorophenyl)-3-[(Z)-1H-pyrazol-5-ylmethylideneamino]thiourea
CID 135473029
1-(2,4-dichlorophenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 24865742
2,4-dichloro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68722067
N-(4-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide
CID 88461591
2,4-dichloro-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
CID 91021780
1-(2,4-dichlorophenyl)-3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]thiourea
CID 1935385
1-[2-Chloro-5-(trifluoromethyl)phenyl]-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
CID 2391436
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
CID 5680721
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
CID 6904021

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]thiourea (CID 135650557) is 1-(2,4-dichlorophenyl)-3-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]thiourea is Fc1ccc(-c2[nH]ncc2/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]thiourea?
The InChIKey is DMWIJJOIKVTETP-LSFURLLWSA-N. The full InChI is InChI=1S/C17H12Cl2FN5S/c18-12-3-6-15(14(19)7-12)23-17(26)25-22-9-11-8-21-24-16(11)10-1-4-13(20)5-2-10/h1-9H,(H,21,24)(H2,23,25,26)/b22-9+.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]thiourea?
1-(2,4-dichlorophenyl)-3-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]thiourea has a molecular weight of 408.29 g/mol, XLogP of 4.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]thiourea is sourced from PubChem (CID 135650557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).