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

C16H20N6O3S — CID 998930

IUPAC1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNC(=O)CCn2nc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C16H20N6O3S/c1-10-5-4-6-13(9-10)17-16(26)19-18-14(23)7-8-21-12(3)15(22(24)25)11(2)20-21/h4-6,9H,7-8H2,1-3H3,(H,18,23)(H2,17,19,26)
InChIKeyONIUQRHBPIRGMD-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.12
Rot. Bonds5

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

1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methylphenyl)thiourea (PubChem CID 998930) has the molecular formula C16H20N6O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methylphenyl)thiourea
PubChem CID998930
Molecular FormulaC16H20N6O3S
Molecular Weight376.44 g/mol
Exact Mass376.13
IUPAC Name1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNC(=O)CCn2nc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C16H20N6O3S/c1-10-5-4-6-13(9-10)17-16(26)19-18-14(23)7-8-21-12(3)15(22(24)25)11(2)20-21/h4-6,9H,7-8H2,1-3H3,(H,18,23)(H2,17,19,26)
InChIKeyONIUQRHBPIRGMD-UHFFFAOYSA-N
XLogP2.12
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methylphenyl)thiourea (CID 998930) is 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NNC(=O)CCn2nc(C)c([N+](=O)[O-])c2C)c1.
What is the InChIKey of 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methylphenyl)thiourea?
The InChIKey is ONIUQRHBPIRGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3S/c1-10-5-4-6-13(9-10)17-16(26)19-18-14(23)7-8-21-12(3)15(22(24)25)11(2)20-21/h4-6,9H,7-8H2,1-3H3,(H,18,23)(H2,17,19,26).
What are the key properties of 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methylphenyl)thiourea?
1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methylphenyl)thiourea has a molecular weight of 376.44 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 998930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).