[5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-methylphenoxy]-2-pyridinyl]carbamothioyl-ethylcarbamic acid

C22H24N6O4S — CID 87579265

IUPAC[5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-methylphenoxy]-2-pyridinyl]carbamothioyl-ethylcarbamic acid
SMILESCCN(C(=O)O)C(=S)Nc1ccc(Oc2ccc(C)c(NC(=O)c3cc(C)nn3C)c2)cn1
InChIInChI=1S/C22H24N6O4S/c1-5-28(22(30)31)21(33)25-19-9-8-16(12-23-19)32-15-7-6-13(2)17(11-15)24-20(29)18-10-14(3)26-27(18)4/h6-12H,5H2,1-4H3,(H,24,29)(H,30,31)(H,23,25,33)
InChIKeyHXXULPDOWWFJGB-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.17
Rot. Bonds6

About [5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-methylphenoxy]-2-pyridinyl]carbamothioyl-ethylcarbamic acid

[5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-methylphenoxy]-2-pyridinyl]carbamothioyl-ethylcarbamic acid (PubChem CID 87579265) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is [5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-methylphenoxy]-2-pyridinyl]carbamothioyl-ethylcarbamic acid.

Molecular Properties

Compound Name[5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-methylphenoxy]-2-pyridinyl]carbamothioyl-ethylcarbamic acid
PubChem CID87579265
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name[5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-methylphenoxy]-2-pyridinyl]carbamothioyl-ethylcarbamic acid
SMILESCCN(C(=O)O)C(=S)Nc1ccc(Oc2ccc(C)c(NC(=O)c3cc(C)nn3C)c2)cn1
InChIInChI=1S/C22H24N6O4S/c1-5-28(22(30)31)21(33)25-19-9-8-16(12-23-19)32-15-7-6-13(2)17(11-15)24-20(29)18-10-14(3)26-27(18)4/h6-12H,5H2,1-4H3,(H,24,29)(H,30,31)(H,23,25,33)
InChIKeyHXXULPDOWWFJGB-UHFFFAOYSA-N
XLogP4.17
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-methylphenoxy]-2-pyridinyl]carbamothioyl-ethylcarbamic acid?
The IUPAC name of [5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-methylphenoxy]-2-pyridinyl]carbamothioyl-ethylcarbamic acid (CID 87579265) is [5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-methylphenoxy]-2-pyridinyl]carbamothioyl-ethylcarbamic acid.
What is the SMILES notation for [5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-methylphenoxy]-2-pyridinyl]carbamothioyl-ethylcarbamic acid?
The canonical SMILES for [5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-methylphenoxy]-2-pyridinyl]carbamothioyl-ethylcarbamic acid is CCN(C(=O)O)C(=S)Nc1ccc(Oc2ccc(C)c(NC(=O)c3cc(C)nn3C)c2)cn1.
What is the InChIKey of [5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-methylphenoxy]-2-pyridinyl]carbamothioyl-ethylcarbamic acid?
The InChIKey is HXXULPDOWWFJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-5-28(22(30)31)21(33)25-19-9-8-16(12-23-19)32-15-7-6-13(2)17(11-15)24-20(29)18-10-14(3)26-27(18)4/h6-12H,5H2,1-4H3,(H,24,29)(H,30,31)(H,23,25,33).
What are the key properties of [5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-methylphenoxy]-2-pyridinyl]carbamothioyl-ethylcarbamic acid?
[5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-methylphenoxy]-2-pyridinyl]carbamothioyl-ethylcarbamic acid has a molecular weight of 468.54 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-methylphenoxy]-2-pyridinyl]carbamothioyl-ethylcarbamic acid is sourced from PubChem (CID 87579265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).