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

C24H21N5OS — CID 118715495

IUPAC1-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C24H21N5OS/c1-30-22-14-12-18(13-15-22)23-19(17-29(28-23)21-10-6-3-7-11-21)16-25-27-24(31)26-20-8-4-2-5-9-20/h2-17H,1H3,(H2,26,27,31)/b25-16-
InChIKeyZMRFZLPILDJSEV-XYGWBWBKSA-N
MW427.53 g/mol
LogP4.87
Rot. Bonds6

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

1-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea (PubChem CID 118715495) has the molecular formula C24H21N5OS and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea
PubChem CID118715495
Molecular FormulaC24H21N5OS
Molecular Weight427.53 g/mol
Exact Mass427.15
IUPAC Name1-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C24H21N5OS/c1-30-22-14-12-18(13-15-22)23-19(17-29(28-23)21-10-6-3-7-11-21)16-25-27-24(31)26-20-8-4-2-5-9-20/h2-17H,1H3,(H2,26,27,31)/b25-16-
InChIKeyZMRFZLPILDJSEV-XYGWBWBKSA-N
XLogP4.87
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea (CID 118715495) is 1-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea is COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea?
The InChIKey is ZMRFZLPILDJSEV-XYGWBWBKSA-N. The full InChI is InChI=1S/C24H21N5OS/c1-30-22-14-12-18(13-15-22)23-19(17-29(28-23)21-10-6-3-7-11-21)16-25-27-24(31)26-20-8-4-2-5-9-20/h2-17H,1H3,(H2,26,27,31)/b25-16-.
What are the key properties of 1-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea?
1-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea has a molecular weight of 427.53 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 118715495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).