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

C14H16N6O3S — CID 843512

IUPAC1-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C14H16N6O3S/c1-9-3-5-11(6-4-9)15-14(24)17-16-13(21)8-19-10(2)7-12(18-19)20(22)23/h3-7H,8H2,1-2H3,(H,16,21)(H2,15,17,24)
InChIKeyBVWAJFVQMYYHPL-UHFFFAOYSA-N
MW348.39 g/mol
LogP1.43
Rot. Bonds4

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

1-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea (PubChem CID 843512) has the molecular formula C14H16N6O3S and a molecular weight of 348.39 g/mol. Its IUPAC name is 1-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
PubChem CID843512
Molecular FormulaC14H16N6O3S
Molecular Weight348.39 g/mol
Exact Mass348.10
IUPAC Name1-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C14H16N6O3S/c1-9-3-5-11(6-4-9)15-14(24)17-16-13(21)8-19-10(2)7-12(18-19)20(22)23/h3-7H,8H2,1-2H3,(H,16,21)(H2,15,17,24)
InChIKeyBVWAJFVQMYYHPL-UHFFFAOYSA-N
XLogP1.43
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 51.43
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-benzyl-N-methyl-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 671670
N-benzyl-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 1259173
2-(5-Methyl-3-nitro-pyrazol-1-yl)-N-(1-phenyl-ethyl)-acetamide
CID 2861112
1-[3-(3,5-Dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methylphenyl)thiourea
CID 998930
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-methylphenyl)hydrazinecarbothioamide
CID 998971
N-(4-fluorophenyl)-2-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)hydrazinecarbothioamide
CID 999091
2-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetyl)-N-phenylhydrazinecarbothioamide
CID 1231788
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(4-isopropylphenyl)acetamide
CID 1509690
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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea (CID 843512) is 1-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of 1-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea?
The InChIKey is BVWAJFVQMYYHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3S/c1-9-3-5-11(6-4-9)15-14(24)17-16-13(21)8-19-10(2)7-12(18-19)20(22)23/h3-7H,8H2,1-2H3,(H,16,21)(H2,15,17,24).
What are the key properties of 1-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea?
1-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea has a molecular weight of 348.39 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 843512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).