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

C17H14ClN5S — CID 5457247

IUPAC[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
SMILESNC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN5S/c18-14-8-6-12(7-9-14)16-13(10-20-21-17(19)24)11-23(22-16)15-4-2-1-3-5-15/h1-11H,(H3,19,21,24)/b20-10-
InChIKeyRXJSJSZRZCCGNA-JMIUGGIZSA-N
MW355.85 g/mol
LogP3.36
Rot. Bonds4

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

[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea (PubChem CID 5457247) has the molecular formula C17H14ClN5S and a molecular weight of 355.85 g/mol. Its IUPAC name is [(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
PubChem CID5457247
Molecular FormulaC17H14ClN5S
Molecular Weight355.85 g/mol
Exact Mass355.07
IUPAC Name[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
SMILESNC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN5S/c18-14-8-6-12(7-9-14)16-13(10-20-21-17(19)24)11-23(22-16)15-4-2-1-3-5-15/h1-11H,(H3,19,21,24)/b20-10-
InChIKeyRXJSJSZRZCCGNA-JMIUGGIZSA-N
XLogP3.36
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 53.36
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 [(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea?
The IUPAC name of [(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea (CID 5457247) is [(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea.
What is the SMILES notation for [(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea?
The canonical SMILES for [(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea is NC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of [(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea?
The InChIKey is RXJSJSZRZCCGNA-JMIUGGIZSA-N. The full InChI is InChI=1S/C17H14ClN5S/c18-14-8-6-12(7-9-14)16-13(10-20-21-17(19)24)11-23(22-16)15-4-2-1-3-5-15/h1-11H,(H3,19,21,24)/b20-10-.
What are the key properties of [(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea?
[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea has a molecular weight of 355.85 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea is sourced from PubChem (CID 5457247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).