4-[(2-amino-3-pyridinyl)carbamothioylamino]piperidine-1-carboxylic acid

C12H17N5O2S — CID 88753374

IUPAC4-[(2-amino-3-pyridinyl)carbamothioylamino]piperidine-1-carboxylic acid
SMILESNc1ncccc1NC(=S)NC1CCN(C(=O)O)CC1
InChIInChI=1S/C12H17N5O2S/c13-10-9(2-1-5-14-10)16-11(20)15-8-3-6-17(7-4-8)12(18)19/h1-2,5,8H,3-4,6-7H2,(H2,13,14)(H,18,19)(H2,15,16,20)
InChIKeyMOMBZXKCMLKOKI-UHFFFAOYSA-N
MW295.37 g/mol
LogP1.09
Rot. Bonds2

About 4-[(2-amino-3-pyridinyl)carbamothioylamino]piperidine-1-carboxylic acid

4-[(2-amino-3-pyridinyl)carbamothioylamino]piperidine-1-carboxylic acid (PubChem CID 88753374) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 4-[(2-amino-3-pyridinyl)carbamothioylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-amino-3-pyridinyl)carbamothioylamino]piperidine-1-carboxylic acid
PubChem CID88753374
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name4-[(2-amino-3-pyridinyl)carbamothioylamino]piperidine-1-carboxylic acid
SMILESNc1ncccc1NC(=S)NC1CCN(C(=O)O)CC1
InChIInChI=1S/C12H17N5O2S/c13-10-9(2-1-5-14-10)16-11(20)15-8-3-6-17(7-4-8)12(18)19/h1-2,5,8H,3-4,6-7H2,(H2,13,14)(H,18,19)(H2,15,16,20)
InChIKeyMOMBZXKCMLKOKI-UHFFFAOYSA-N
XLogP1.09
TPSA103.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-amino-5-chlorophenyl)carbamothioylamino]piperidine-1-carboxylic acid
CID 88752482
1-(2-chloro-3-pyridinyl)-3-cyclopentylthiourea
CID 19686507
ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate
CID 15725102
4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]piperidine-1-carboxylic acid
CID 71120257
ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate
CID 3869393
4-[[3-[(2-ethoxy-2-oxoacetyl)amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid
CID 175928078
3-(cyclohexylcarbamothioylamino)-2-methylbenzoic acid
CID 91687016
1-cyclohexyl-3-quinolin-5-ylthiourea
CID 115570849
1-(1-benzoylpiperidin-4-yl)-3-cyclopropylthiourea
CID 92519828
4-(2-hydroxyanilino)piperidine-1-carboxylic acid
CID 22293852
1-(1-benzoylpiperidin-4-yl)-3-(2,4-dimethylphenyl)thiourea
CID 92519823
1-(1-benzoylpiperidin-4-yl)-3-(2,5-dimethylphenyl)thiourea
CID 94472172

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-pyridinyl)carbamothioylamino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(2-amino-3-pyridinyl)carbamothioylamino]piperidine-1-carboxylic acid (CID 88753374) is 4-[(2-amino-3-pyridinyl)carbamothioylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(2-amino-3-pyridinyl)carbamothioylamino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(2-amino-3-pyridinyl)carbamothioylamino]piperidine-1-carboxylic acid is Nc1ncccc1NC(=S)NC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[(2-amino-3-pyridinyl)carbamothioylamino]piperidine-1-carboxylic acid?
The InChIKey is MOMBZXKCMLKOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c13-10-9(2-1-5-14-10)16-11(20)15-8-3-6-17(7-4-8)12(18)19/h1-2,5,8H,3-4,6-7H2,(H2,13,14)(H,18,19)(H2,15,16,20).
What are the key properties of 4-[(2-amino-3-pyridinyl)carbamothioylamino]piperidine-1-carboxylic acid?
4-[(2-amino-3-pyridinyl)carbamothioylamino]piperidine-1-carboxylic acid has a molecular weight of 295.37 g/mol, XLogP of 1.09, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-pyridinyl)carbamothioylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 88753374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).