1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea

C21H23N5O3S — CID 6870086

IUPAC1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
SMILESCOc1ccc(/C=N/NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC
InChIInChI=1S/C21H23N5O3S/c1-14-19(20(27)26(25(14)2)16-8-6-5-7-9-16)23-21(30)24-22-13-15-10-11-17(28-3)18(12-15)29-4/h5-13H,1-4H3,(H2,23,24,30)/b22-13+
InChIKeyPJNFGKOCKWLHMW-LPYMAVHISA-N
MW425.51 g/mol
LogP2.82
Rot. Bonds6

About 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea

1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea (PubChem CID 6870086) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
PubChem CID6870086
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
SMILESCOc1ccc(/C=N/NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC
InChIInChI=1S/C21H23N5O3S/c1-14-19(20(27)26(25(14)2)16-8-6-5-7-9-16)23-21(30)24-22-13-15-10-11-17(28-3)18(12-15)29-4/h5-13H,1-4H3,(H2,23,24,30)/b22-13+
InChIKeyPJNFGKOCKWLHMW-LPYMAVHISA-N
XLogP2.82
TPSA81.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea (CID 6870086) is 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea is COc1ccc(/C=N/NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC.
What is the InChIKey of 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
The InChIKey is PJNFGKOCKWLHMW-LPYMAVHISA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-14-19(20(27)26(25(14)2)16-8-6-5-7-9-16)23-21(30)24-22-13-15-10-11-17(28-3)18(12-15)29-4/h5-13H,1-4H3,(H2,23,24,30)/b22-13+.
What are the key properties of 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea has a molecular weight of 425.51 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea is sourced from PubChem (CID 6870086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).