ethyl 4-(pyridine-3-carbonylcarbamothioyl)piperazine-1-carboxylate

C14H18N4O3S — CID 778911

IUPACethyl 4-(pyridine-3-carbonylcarbamothioyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)NC(=O)c2cccnc2)CC1
InChIInChI=1S/C14H18N4O3S/c1-2-21-14(20)18-8-6-17(7-9-18)13(22)16-12(19)11-4-3-5-15-10-11/h3-5,10H,2,6-9H2,1H3,(H,16,19,22)
InChIKeyLBXNGQYFOOMJCQ-UHFFFAOYSA-N
MW322.39 g/mol
LogP0.87
Rot. Bonds2

About ethyl 4-(pyridine-3-carbonylcarbamothioyl)piperazine-1-carboxylate

ethyl 4-(pyridine-3-carbonylcarbamothioyl)piperazine-1-carboxylate (PubChem CID 778911) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is ethyl 4-(pyridine-3-carbonylcarbamothioyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(pyridine-3-carbonylcarbamothioyl)piperazine-1-carboxylate
PubChem CID778911
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Nameethyl 4-(pyridine-3-carbonylcarbamothioyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)NC(=O)c2cccnc2)CC1
InChIInChI=1S/C14H18N4O3S/c1-2-21-14(20)18-8-6-17(7-9-18)13(22)16-12(19)11-4-3-5-15-10-11/h3-5,10H,2,6-9H2,1H3,(H,16,19,22)
InChIKeyLBXNGQYFOOMJCQ-UHFFFAOYSA-N
XLogP0.87
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.87
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

ethyl 4-[[3-(dimethylsulfamoyl)benzoyl]carbamothioyl]piperazine-1-carboxylate
CID 5194152
ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate
CID 845490
tert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride
CID 45371218
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 886863
ethyl 4-[(4-pyridin-3-yloxybenzoyl)amino]piperidine-1-carboxylate
CID 47990681
ethyl 1-[(pyridine-3-carbonylamino)methyl]piperidine-4-carboxylate
CID 3148499
ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231025
N-methylpyridine-3-carboxamide chloride
CID 20976730
ethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid
CID 159414829
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl (E)-3-(pyridine-3-carbonylamino)prop-2-enoate
CID 102078444

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(pyridine-3-carbonylcarbamothioyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(pyridine-3-carbonylcarbamothioyl)piperazine-1-carboxylate (CID 778911) is ethyl 4-(pyridine-3-carbonylcarbamothioyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(pyridine-3-carbonylcarbamothioyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(pyridine-3-carbonylcarbamothioyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=S)NC(=O)c2cccnc2)CC1.
What is the InChIKey of ethyl 4-(pyridine-3-carbonylcarbamothioyl)piperazine-1-carboxylate?
The InChIKey is LBXNGQYFOOMJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-2-21-14(20)18-8-6-17(7-9-18)13(22)16-12(19)11-4-3-5-15-10-11/h3-5,10H,2,6-9H2,1H3,(H,16,19,22).
What are the key properties of ethyl 4-(pyridine-3-carbonylcarbamothioyl)piperazine-1-carboxylate?
ethyl 4-(pyridine-3-carbonylcarbamothioyl)piperazine-1-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(pyridine-3-carbonylcarbamothioyl)piperazine-1-carboxylate is sourced from PubChem (CID 778911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).