1-[(E)-[1-(4-methylphenyl)-3-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-3-phenylthiourea

C24H20N6O2S — CID 118734029

IUPAC1-[(E)-[1-(4-methylphenyl)-3-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-3-phenylthiourea
SMILESCc1ccc(-n2cc(/C=N/NC(=S)Nc3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C24H20N6O2S/c1-17-7-11-21(12-8-17)29-16-19(15-25-27-24(33)26-20-5-3-2-4-6-20)23(28-29)18-9-13-22(14-10-18)30(31)32/h2-16H,1H3,(H2,26,27,33)/b25-15+
InChIKeyGOPIJBNOLAFFJH-MFKUBSTISA-N
MW456.53 g/mol
LogP5.08
Rot. Bonds6

About 1-[(E)-[1-(4-methylphenyl)-3-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-3-phenylthiourea

1-[(E)-[1-(4-methylphenyl)-3-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-3-phenylthiourea (PubChem CID 118734029) has the molecular formula C24H20N6O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is 1-[(E)-[1-(4-methylphenyl)-3-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[1-(4-methylphenyl)-3-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-3-phenylthiourea
PubChem CID118734029
Molecular FormulaC24H20N6O2S
Molecular Weight456.53 g/mol
Exact Mass456.14
IUPAC Name1-[(E)-[1-(4-methylphenyl)-3-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-3-phenylthiourea
SMILESCc1ccc(-n2cc(/C=N/NC(=S)Nc3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C24H20N6O2S/c1-17-7-11-21(12-8-17)29-16-19(15-25-27-24(33)26-20-5-3-2-4-6-20)23(28-29)18-9-13-22(14-10-18)30(31)32/h2-16H,1H3,(H2,26,27,33)/b25-15+
InChIKeyGOPIJBNOLAFFJH-MFKUBSTISA-N
XLogP5.08
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(E)-[1-(4-methylphenyl)-3-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[1-(4-methylphenyl)-3-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-3-phenylthiourea (CID 118734029) is 1-[(E)-[1-(4-methylphenyl)-3-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[1-(4-methylphenyl)-3-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[1-(4-methylphenyl)-3-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-3-phenylthiourea is Cc1ccc(-n2cc(/C=N/NC(=S)Nc3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 1-[(E)-[1-(4-methylphenyl)-3-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-3-phenylthiourea?
The InChIKey is GOPIJBNOLAFFJH-MFKUBSTISA-N. The full InChI is InChI=1S/C24H20N6O2S/c1-17-7-11-21(12-8-17)29-16-19(15-25-27-24(33)26-20-5-3-2-4-6-20)23(28-29)18-9-13-22(14-10-18)30(31)32/h2-16H,1H3,(H2,26,27,33)/b25-15+.
What are the key properties of 1-[(E)-[1-(4-methylphenyl)-3-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-3-phenylthiourea?
1-[(E)-[1-(4-methylphenyl)-3-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-3-phenylthiourea has a molecular weight of 456.53 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[1-(4-methylphenyl)-3-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 118734029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).