1-(4-methoxyphenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea

C14H16N6O4S — CID 4142700

IUPAC1-(4-methoxyphenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C14H16N6O4S/c1-9-7-12(20(22)23)18-19(9)8-13(21)16-17-14(25)15-10-3-5-11(24-2)6-4-10/h3-7H,8H2,1-2H3,(H,16,21)(H2,15,17,25)
InChIKeyIYGAFNCDLOTHIO-UHFFFAOYSA-N
MW364.39 g/mol
LogP1.13
Rot. Bonds5

About 1-(4-methoxyphenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea

1-(4-methoxyphenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea (PubChem CID 4142700) has the molecular formula C14H16N6O4S and a molecular weight of 364.39 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea
PubChem CID4142700
Molecular FormulaC14H16N6O4S
Molecular Weight364.39 g/mol
Exact Mass364.10
IUPAC Name1-(4-methoxyphenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C14H16N6O4S/c1-9-7-12(20(22)23)18-19(9)8-13(21)16-17-14(25)15-10-3-5-11(24-2)6-4-10/h3-7H,8H2,1-2H3,(H,16,21)(H2,15,17,25)
InChIKeyIYGAFNCDLOTHIO-UHFFFAOYSA-N
XLogP1.13
TPSA123.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

N-(3-methoxyphenyl)-2-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}hydrazinecarbothioamide
CID 998375
1-(4-Methoxyphenyl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]thiourea
CID 1769247
2-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)-N-(3-methoxyphenyl)hydrazinecarbothioamide
CID 3530177
2-(2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}propanoyl)-N-(3-methoxyphenyl)hydrazinecarbothioamide
CID 4765844
2-(2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}propanoyl)-N-(4-methoxyphenyl)hydrazinecarbothioamide
CID 4766049
1-[(2,5-Dimethyl-4-nitropyrazole-3-carbonyl)amino]-3-(4-methoxyphenyl)thiourea
CID 4766248
2-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}-N-(4-methoxyphenyl)hydrazinecarbothioamide
CID 999055
3-(1-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}ethyl)-4-(4-methoxyphenyl)-5-sulfanyl-4H-1,2,4-triazole
CID 4748336
N'-[(1E)-1-(4-methoxyphenyl)ethylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 5424841
2-(4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-YL)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1101541
4-(5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 46506012
N-(3,4-dimethoxyphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749088

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea (CID 4142700) is 1-(4-methoxyphenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea is COc1ccc(NC(=S)NNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea?
The InChIKey is IYGAFNCDLOTHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O4S/c1-9-7-12(20(22)23)18-19(9)8-13(21)16-17-14(25)15-10-3-5-11(24-2)6-4-10/h3-7H,8H2,1-2H3,(H,16,21)(H2,15,17,25).
What are the key properties of 1-(4-methoxyphenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea?
1-(4-methoxyphenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea has a molecular weight of 364.39 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea is sourced from PubChem (CID 4142700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).