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

C23H18BrN5S — CID 118715494

IUPAC1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)Nc1ccccc1
InChIInChI=1S/C23H18BrN5S/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-
InChIKeyHJTGLOARSHOTKT-MYYYXRDXSA-N
MW476.40 g/mol
LogP5.62
Rot. Bonds5

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

1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea (PubChem CID 118715494) has the molecular formula C23H18BrN5S and a molecular weight of 476.40 g/mol. Its IUPAC name is 1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea
PubChem CID118715494
Molecular FormulaC23H18BrN5S
Molecular Weight476.40 g/mol
Exact Mass475.05
IUPAC Name1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)Nc1ccccc1
InChIInChI=1S/C23H18BrN5S/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-
InChIKeyHJTGLOARSHOTKT-MYYYXRDXSA-N
XLogP5.62
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.40
LogP ≤ 55.62
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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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea (CID 118715494) is 1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea is S=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)Nc1ccccc1.
What is the InChIKey of 1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea?
The InChIKey is HJTGLOARSHOTKT-MYYYXRDXSA-N. The full InChI is InChI=1S/C23H18BrN5S/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-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea?
1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea has a molecular weight of 476.40 g/mol, XLogP of 5.62, 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-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 118715494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).