methyl 6-[2-(2-methylpropylcarbamothioyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate

C16H22N4O3S — CID 3545228

IUPACmethyl 6-[2-(2-methylpropylcarbamothioyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCCN2C(=S)NCC(C)C)nc1
InChIInChI=1S/C16H22N4O3S/c1-11(2)9-18-16(24)20-8-4-7-19(20)14(21)13-6-5-12(10-17-13)15(22)23-3/h5-6,10-11H,4,7-9H2,1-3H3,(H,18,24)
InChIKeyINBWUQBFZREDDK-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.46
Rot. Bonds4

About methyl 6-[2-(2-methylpropylcarbamothioyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate

methyl 6-[2-(2-methylpropylcarbamothioyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate (PubChem CID 3545228) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl 6-[2-(2-methylpropylcarbamothioyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(2-methylpropylcarbamothioyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate
PubChem CID3545228
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Namemethyl 6-[2-(2-methylpropylcarbamothioyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCCN2C(=S)NCC(C)C)nc1
InChIInChI=1S/C16H22N4O3S/c1-11(2)9-18-16(24)20-8-4-7-19(20)14(21)13-6-5-12(10-17-13)15(22)23-3/h5-6,10-11H,4,7-9H2,1-3H3,(H,18,24)
InChIKeyINBWUQBFZREDDK-UHFFFAOYSA-N
XLogP1.46
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[2-(5-methylpyrazine-2-carbonyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate
CID 3777676
methyl 6-[2-(2-cyanoacetyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate
CID 3791112
methyl 6-[2-(2-ethoxyacetyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate
CID 3446587
methyl 6-[2-[2-(5-bromo-3-pyridinyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate
CID 3814607
methyl 6-[2-[2-[benzenesulfonyl(methyl)amino]acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate
CID 3604391
2-(3-chloro-2,6-dimethoxybenzoyl)-N-(2-methylpropyl)pyrazolidine-1-carbothioamide
CID 3443391
methyl 6-(3,5-dimethylpiperidine-1-carbonyl)pyridine-3-carboxylate
CID 42945586
methyl 6-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]pyridine-3-carboxylate
CID 24792970
methyl 6-[2-[2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate
CID 23965656
methyl 6-[2-(3-methyl-2-methylsulfanyl-4-oxoquinazoline-7-carbonyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate
CID 3854135
methyl 6-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]pyridine-3-carboxylate
CID 31703991
methyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate
CID 3793031

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(2-methylpropylcarbamothioyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-(2-methylpropylcarbamothioyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate (CID 3545228) is methyl 6-[2-(2-methylpropylcarbamothioyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-(2-methylpropylcarbamothioyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-(2-methylpropylcarbamothioyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)N2CCCN2C(=S)NCC(C)C)nc1.
What is the InChIKey of methyl 6-[2-(2-methylpropylcarbamothioyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate?
The InChIKey is INBWUQBFZREDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-11(2)9-18-16(24)20-8-4-7-19(20)14(21)13-6-5-12(10-17-13)15(22)23-3/h5-6,10-11H,4,7-9H2,1-3H3,(H,18,24).
What are the key properties of methyl 6-[2-(2-methylpropylcarbamothioyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate?
methyl 6-[2-(2-methylpropylcarbamothioyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(2-methylpropylcarbamothioyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate is sourced from PubChem (CID 3545228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).