N-[(1E)-1-(1-hydroxy-2-pyridinylidene)ethyl]imino-2-methylpiperidine-1-carbothioamide

C14H20N4OS — CID 5367884

IUPACN-[(1E)-1-(1-hydroxy-2-pyridinylidene)ethyl]imino-2-methylpiperidine-1-carbothioamide
SMILESCC(/N=N/C(=S)N1CCCCC1C)=C1/C=CC=CN1O
InChIInChI=1S/C14H20N4OS/c1-11-7-3-5-9-17(11)14(20)16-15-12(2)13-8-4-6-10-18(13)19/h4,6,8,10-11,19H,3,5,7,9H2,1-2H3/b13-12+,16-15+
InChIKeyTVBQDVYEROXCOC-XUPYMNJSSA-N
MW292.41 g/mol
LogP3.60
Rot. Bonds1

About N-[(1E)-1-(1-hydroxy-2-pyridinylidene)ethyl]imino-2-methylpiperidine-1-carbothioamide

N-[(1E)-1-(1-hydroxy-2-pyridinylidene)ethyl]imino-2-methylpiperidine-1-carbothioamide (PubChem CID 5367884) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is N-[(1E)-1-(1-hydroxy-2-pyridinylidene)ethyl]imino-2-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(1E)-1-(1-hydroxy-2-pyridinylidene)ethyl]imino-2-methylpiperidine-1-carbothioamide
PubChem CID5367884
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC NameN-[(1E)-1-(1-hydroxy-2-pyridinylidene)ethyl]imino-2-methylpiperidine-1-carbothioamide
SMILESCC(/N=N/C(=S)N1CCCCC1C)=C1/C=CC=CN1O
InChIInChI=1S/C14H20N4OS/c1-11-7-3-5-9-17(11)14(20)16-15-12(2)13-8-4-6-10-18(13)19/h4,6,8,10-11,19H,3,5,7,9H2,1-2H3/b13-12+,16-15+
InChIKeyTVBQDVYEROXCOC-XUPYMNJSSA-N
XLogP3.60
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2-methylpiperidine-1-carbothioamide
CID 19653964
N',2-dimethylpiperidine-1-carboximidamide
CID 62358591
N-[4-[(2-methylazepane-1-carbothioyl)amino]phenyl]acetamide
CID 78962641
N-benzyl-2-methylpiperidine-1-carbothioamide
CID 4032139
N-(4-chlorophenyl)-2-methylazepane-1-carbothioamide
CID 78962558
(5-iodofuran-2-yl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 2129746
2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 110005548
ethane;1-(2-methylazepan-1-yl)ethanone
CID 143677776
2-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperidine-1-carbothioamide
CID 90674793
(2R)-2-methyl-N-(4-methylphenyl)piperidine-1-carbothioamide
CID 8616214
N-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide
CID 17380928
3-amino-1-(2-methylpiperidin-1-yl)propan-1-one
CID 16796103

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1-(1-hydroxy-2-pyridinylidene)ethyl]imino-2-methylpiperidine-1-carbothioamide?
The IUPAC name of N-[(1E)-1-(1-hydroxy-2-pyridinylidene)ethyl]imino-2-methylpiperidine-1-carbothioamide (CID 5367884) is N-[(1E)-1-(1-hydroxy-2-pyridinylidene)ethyl]imino-2-methylpiperidine-1-carbothioamide.
What is the SMILES notation for N-[(1E)-1-(1-hydroxy-2-pyridinylidene)ethyl]imino-2-methylpiperidine-1-carbothioamide?
The canonical SMILES for N-[(1E)-1-(1-hydroxy-2-pyridinylidene)ethyl]imino-2-methylpiperidine-1-carbothioamide is CC(/N=N/C(=S)N1CCCCC1C)=C1/C=CC=CN1O.
What is the InChIKey of N-[(1E)-1-(1-hydroxy-2-pyridinylidene)ethyl]imino-2-methylpiperidine-1-carbothioamide?
The InChIKey is TVBQDVYEROXCOC-XUPYMNJSSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-11-7-3-5-9-17(11)14(20)16-15-12(2)13-8-4-6-10-18(13)19/h4,6,8,10-11,19H,3,5,7,9H2,1-2H3/b13-12+,16-15+.
What are the key properties of N-[(1E)-1-(1-hydroxy-2-pyridinylidene)ethyl]imino-2-methylpiperidine-1-carbothioamide?
N-[(1E)-1-(1-hydroxy-2-pyridinylidene)ethyl]imino-2-methylpiperidine-1-carbothioamide has a molecular weight of 292.41 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-(1-hydroxy-2-pyridinylidene)ethyl]imino-2-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 5367884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).