1-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea

C23H18ClN5S — CID 118715493

IUPAC1-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)Nc1ccccc1
InChIInChI=1S/C23H18ClN5S/c24-19-13-11-17(12-14-19)22-18(16-29(28-22)21-9-5-2-6-10-21)15-25-27-23(30)26-20-7-3-1-4-8-20/h1-16H,(H2,26,27,30)/b25-15-
InChIKeySOTHXVMXJQFBQJ-MYYYXRDXSA-N
MW431.95 g/mol
LogP5.51
Rot. Bonds5

About 1-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea

1-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea (PubChem CID 118715493) has the molecular formula C23H18ClN5S and a molecular weight of 431.95 g/mol. Its IUPAC name is 1-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea
PubChem CID118715493
Molecular FormulaC23H18ClN5S
Molecular Weight431.95 g/mol
Exact Mass431.10
IUPAC Name1-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)Nc1ccccc1
InChIInChI=1S/C23H18ClN5S/c24-19-13-11-17(12-14-19)22-18(16-29(28-22)21-9-5-2-6-10-21)15-25-27-23(30)26-20-7-3-1-4-8-20/h1-16H,(H2,26,27,30)/b25-15-
InChIKeySOTHXVMXJQFBQJ-MYYYXRDXSA-N
XLogP5.51
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.95
LogP ≤ 55.51
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'}

Analyze 1-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-({[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}amino)-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 9583945
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline
CID 70696757
1-[(E)-[1-(4-methylphenyl)-3-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-3-phenylthiourea
CID 118734029
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylaniline
CID 66560342
(4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-oxopyrazole-1-carbothioamide
CID 74983118
Cyto1A2
CID 2795600
[(Z)-[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]methyleneamino]thiourea
CID 5457247
3-(4-chlorophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6861210
4-chloro-N-[3-(4-methylphenyl)-1-phenyl-1h-pyrazol-4-ylmethyl]aniline
CID 52953132
4-chloro-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]aniline
CID 66560254
4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]aniline
CID 118736306
4-chloro-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline
CID 118736307

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea (CID 118715493) is 1-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea is S=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)Nc1ccccc1.
What is the InChIKey of 1-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea?
The InChIKey is SOTHXVMXJQFBQJ-MYYYXRDXSA-N. The full InChI is InChI=1S/C23H18ClN5S/c24-19-13-11-17(12-14-19)22-18(16-29(28-22)21-9-5-2-6-10-21)15-25-27-23(30)26-20-7-3-1-4-8-20/h1-16H,(H2,26,27,30)/b25-15-.
What are the key properties of 1-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea?
1-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea has a molecular weight of 431.95 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 118715493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).