1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methoxyphenyl)thiourea

C16H20N6O4S — CID 4765844

IUPAC1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NNC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C16H20N6O4S/c1-9-14(22(24)25)10(2)21(20-9)11(3)15(23)18-19-16(27)17-12-6-5-7-13(8-12)26-4/h5-8,11H,1-4H3,(H,18,23)(H2,17,19,27)
InChIKeyVBQVRAKEPFEYAU-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.00
Rot. Bonds5

About 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methoxyphenyl)thiourea

1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methoxyphenyl)thiourea (PubChem CID 4765844) has the molecular formula C16H20N6O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methoxyphenyl)thiourea
PubChem CID4765844
Molecular FormulaC16H20N6O4S
Molecular Weight392.44 g/mol
Exact Mass392.13
IUPAC Name1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NNC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C16H20N6O4S/c1-9-14(22(24)25)10(2)21(20-9)11(3)15(23)18-19-16(27)17-12-6-5-7-13(8-12)26-4/h5-8,11H,1-4H3,(H,18,23)(H2,17,19,27)
InChIKeyVBQVRAKEPFEYAU-UHFFFAOYSA-N
XLogP2.00
TPSA123.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.00
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methoxyphenyl)thiourea (CID 4765844) is 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NNC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1.
What is the InChIKey of 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methoxyphenyl)thiourea?
The InChIKey is VBQVRAKEPFEYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O4S/c1-9-14(22(24)25)10(2)21(20-9)11(3)15(23)18-19-16(27)17-12-6-5-7-13(8-12)26-4/h5-8,11H,1-4H3,(H,18,23)(H2,17,19,27).
What are the key properties of 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methoxyphenyl)thiourea?
1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methoxyphenyl)thiourea has a molecular weight of 392.44 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 4765844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).