1-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-nitrophenyl)thiourea

C20H20N6O2S — CID 7934281

IUPAC1-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-nitrophenyl)thiourea
SMILESCc1nn(Cc2ccccc2)c(C)c1/C=N\NC(=S)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N6O2S/c1-14-17(15(2)25(24-14)13-16-8-4-3-5-9-16)12-21-23-20(29)22-18-10-6-7-11-19(18)26(27)28/h3-12H,13H2,1-2H3,(H2,22,23,29)/b21-12-
InChIKeyHSHASTKPTZPDNH-MTJSOVHGSA-N
MW408.49 g/mol
LogP3.78
Rot. Bonds6

About 1-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-nitrophenyl)thiourea

1-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-nitrophenyl)thiourea (PubChem CID 7934281) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 1-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-nitrophenyl)thiourea
PubChem CID7934281
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name1-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-nitrophenyl)thiourea
SMILESCc1nn(Cc2ccccc2)c(C)c1/C=N\NC(=S)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N6O2S/c1-14-17(15(2)25(24-14)13-16-8-4-3-5-9-16)12-21-23-20(29)22-18-10-6-7-11-19(18)26(27)28/h3-12H,13H2,1-2H3,(H2,22,23,29)/b21-12-
InChIKeyHSHASTKPTZPDNH-MTJSOVHGSA-N
XLogP3.78
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.78
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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Related Compounds

1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 7934361
1-(2-nitrophenyl)-3-[(Z)-(4-phenylphenyl)methylideneamino]thiourea
CID 7934346
1-(2-nitrophenyl)-3-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]thiourea
CID 7934371
1-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 6010282
N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-chlorobenzamide
CID 9174864
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 26540843
N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6910519
1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 135689879
N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-bromo-1H-pyrrole-2-carboxamide
CID 8983018
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 5151953
N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6893110
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-methylpropan-1-ol
CID 134612814

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The IUPAC name of 1-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-nitrophenyl)thiourea (CID 7934281) is 1-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The canonical SMILES for 1-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-nitrophenyl)thiourea is Cc1nn(Cc2ccccc2)c(C)c1/C=N\NC(=S)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The InChIKey is HSHASTKPTZPDNH-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-14-17(15(2)25(24-14)13-16-8-4-3-5-9-16)12-21-23-20(29)22-18-10-6-7-11-19(18)26(27)28/h3-12H,13H2,1-2H3,(H2,22,23,29)/b21-12-.
What are the key properties of 1-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-nitrophenyl)thiourea?
1-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-nitrophenyl)thiourea has a molecular weight of 408.49 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-nitrophenyl)thiourea is sourced from PubChem (CID 7934281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).