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

C13H13FN6O3S — CID 999091

IUPAC1-(4-fluorophenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C13H13FN6O3S/c1-8-6-11(20(22)23)18-19(8)7-12(21)16-17-13(24)15-10-4-2-9(14)3-5-10/h2-6H,7H2,1H3,(H,16,21)(H2,15,17,24)
InChIKeyNHAMYHXRNZPFDZ-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.26
Rot. Bonds4

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

1-(4-fluorophenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea (PubChem CID 999091) has the molecular formula C13H13FN6O3S and a molecular weight of 352.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea
PubChem CID999091
Molecular FormulaC13H13FN6O3S
Molecular Weight352.35 g/mol
Exact Mass352.08
IUPAC Name1-(4-fluorophenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C13H13FN6O3S/c1-8-6-11(20(22)23)18-19(8)7-12(21)16-17-13(24)15-10-4-2-9(14)3-5-10/h2-6H,7H2,1H3,(H,16,21)(H2,15,17,24)
InChIKeyNHAMYHXRNZPFDZ-UHFFFAOYSA-N
XLogP1.26
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2,5-difluorophenyl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 1259154
3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 1000574
2-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)-N-(4-methylphenyl)hydrazinecarbothioamide
CID 843512
N-(4-fluorophenyl)-2-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}hydrazinecarbothioamide
CID 998418
1-[3-(3,5-Dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
CID 998782
N-(4-chlorophenyl)-2-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)hydrazinecarbothioamide
CID 998956
2-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 999141
2-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetyl)-N-phenylhydrazinecarbothioamide
CID 1231788
N-(4-fluorophenyl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 1250431
2-(3-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}propanoyl)-N-{4-nitrophenyl}hydrazinecarbothioamide
CID 3543167
2-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}-N-{4-nitrophenyl}hydrazinecarbothioamide
CID 4079495
1-[(2,5-Dimethyl-4-nitropyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)thiourea
CID 4748277

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea (CID 999091) is 1-(4-fluorophenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea is Cc1cc([N+](=O)[O-])nn1CC(=O)NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea?
The InChIKey is NHAMYHXRNZPFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN6O3S/c1-8-6-11(20(22)23)18-19(8)7-12(21)16-17-13(24)15-10-4-2-9(14)3-5-10/h2-6H,7H2,1H3,(H,16,21)(H2,15,17,24).
What are the key properties of 1-(4-fluorophenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea?
1-(4-fluorophenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea has a molecular weight of 352.35 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea is sourced from PubChem (CID 999091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).