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

C19H18N6O3S — CID 6870089

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea
SMILESCc1c(NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H18N6O3S/c1-13-17(18(26)24(23(13)2)15-6-4-3-5-7-15)21-19(29)22-20-12-14-8-10-16(11-9-14)25(27)28/h3-12H,1-2H3,(H2,21,22,29)/b20-12+
InChIKeyLRROGKBZZQSTGH-UDWIEESQSA-N
MW410.46 g/mol
LogP2.71
Rot. Bonds5

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

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea (PubChem CID 6870089) has the molecular formula C19H18N6O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea
PubChem CID6870089
Molecular FormulaC19H18N6O3S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea
SMILESCc1c(NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H18N6O3S/c1-13-17(18(26)24(23(13)2)15-6-4-3-5-7-15)21-19(29)22-20-12-14-8-10-16(11-9-14)25(27)28/h3-12H,1-2H3,(H2,21,22,29)/b20-12+
InChIKeyLRROGKBZZQSTGH-UDWIEESQSA-N
XLogP2.71
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135635862
1-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 5451516
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(3-hydroxyphenyl)methylideneamino]thiourea
CID 1180673
1-(2-chloro-5-nitrophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 23936545
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 1191642
1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 6864430
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-3-nitrophenyl)thiourea
CID 23855913
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea
CID 135798596
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-hydroxyphenyl)thiourea
CID 4913276
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
CID 136690200
ethyl (3Z)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylhydrazinylidene]butanoate
CID 6220319
N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21167259

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea (CID 6870089) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea is Cc1c(NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea?
The InChIKey is LRROGKBZZQSTGH-UDWIEESQSA-N. The full InChI is InChI=1S/C19H18N6O3S/c1-13-17(18(26)24(23(13)2)15-6-4-3-5-7-15)21-19(29)22-20-12-14-8-10-16(11-9-14)25(27)28/h3-12H,1-2H3,(H2,21,22,29)/b20-12+.
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea has a molecular weight of 410.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 6870089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).