aminothiourea;methyl 2-(1-methylpyrazol-4-yl)quinoline-4-carboxylate

C16H18N6O2S — CID 90741884

IUPACaminothiourea;methyl 2-(1-methylpyrazol-4-yl)quinoline-4-carboxylate
SMILESCOC(=O)c1cc(-c2cnn(C)c2)nc2ccccc12.NNC(N)=S
InChIInChI=1S/C15H13N3O2.CH5N3S/c1-18-9-10(8-16-18)14-7-12(15(19)20-2)11-5-3-4-6-13(11)17-14;2-1(5)4-3/h3-9H,1-2H3;3H2,(H3,2,4,5)
InChIKeyCSWZBSXJSMTMAU-UHFFFAOYSA-N
MW358.43 g/mol
LogP1.12
Rot. Bonds2

About aminothiourea;methyl 2-(1-methylpyrazol-4-yl)quinoline-4-carboxylate

aminothiourea;methyl 2-(1-methylpyrazol-4-yl)quinoline-4-carboxylate (PubChem CID 90741884) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is aminothiourea;methyl 2-(1-methylpyrazol-4-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Nameaminothiourea;methyl 2-(1-methylpyrazol-4-yl)quinoline-4-carboxylate
PubChem CID90741884
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC Nameaminothiourea;methyl 2-(1-methylpyrazol-4-yl)quinoline-4-carboxylate
SMILESCOC(=O)c1cc(-c2cnn(C)c2)nc2ccccc12.NNC(N)=S
InChIInChI=1S/C15H13N3O2.CH5N3S/c1-18-9-10(8-16-18)14-7-12(15(19)20-2)11-5-3-4-6-13(11)17-14;2-1(5)4-3/h3-9H,1-2H3;3H2,(H3,2,4,5)
InChIKeyCSWZBSXJSMTMAU-UHFFFAOYSA-N
XLogP1.12
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

2-(1-methylpyrazol-4-yl)quinoline-4-carboxylate
CID 7017781
2-(1-methylpyrazol-4-yl)-N-propan-2-ylquinoline-4-carboxamide
CID 19513034
N-(2-methoxyethyl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518443
2-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]quinoline-4-carboxamide
CID 19513012
2-(1-methylpyrazol-4-yl)-N-propylquinoline-4-carboxamide
CID 19513031
N-(1,5-dimethylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19513019
N-(2-adamantyl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19513013
2-(1-ethylpyrazol-4-yl)quinoline-4-carbohydrazide
CID 7017788
methyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 874713
N-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518467
N-(3-chloro-2-methylphenyl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512920
N-[1-(2-ethylpyrazol-3-yl)ethyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518466

Frequently Asked Questions

What is the IUPAC name of aminothiourea;methyl 2-(1-methylpyrazol-4-yl)quinoline-4-carboxylate?
The IUPAC name of aminothiourea;methyl 2-(1-methylpyrazol-4-yl)quinoline-4-carboxylate (CID 90741884) is aminothiourea;methyl 2-(1-methylpyrazol-4-yl)quinoline-4-carboxylate.
What is the SMILES notation for aminothiourea;methyl 2-(1-methylpyrazol-4-yl)quinoline-4-carboxylate?
The canonical SMILES for aminothiourea;methyl 2-(1-methylpyrazol-4-yl)quinoline-4-carboxylate is COC(=O)c1cc(-c2cnn(C)c2)nc2ccccc12.NNC(N)=S.
What is the InChIKey of aminothiourea;methyl 2-(1-methylpyrazol-4-yl)quinoline-4-carboxylate?
The InChIKey is CSWZBSXJSMTMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2.CH5N3S/c1-18-9-10(8-16-18)14-7-12(15(19)20-2)11-5-3-4-6-13(11)17-14;2-1(5)4-3/h3-9H,1-2H3;3H2,(H3,2,4,5).
What are the key properties of aminothiourea;methyl 2-(1-methylpyrazol-4-yl)quinoline-4-carboxylate?
aminothiourea;methyl 2-(1-methylpyrazol-4-yl)quinoline-4-carboxylate has a molecular weight of 358.43 g/mol, XLogP of 1.12, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for aminothiourea;methyl 2-(1-methylpyrazol-4-yl)quinoline-4-carboxylate is sourced from PubChem (CID 90741884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).