N-(pyridin-2-ylmethyl)piperazine-1-carbothioamide

C11H16N4S — CID 82291725

IUPACN-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCc1ccccn1)N1CCNCC1
InChIInChI=1S/C11H16N4S/c16-11(15-7-5-12-6-8-15)14-9-10-3-1-2-4-13-10/h1-4,12H,5-9H2,(H,14,16)
InChIKeyHJXDKLMYSCXSCU-UHFFFAOYSA-N
MW236.34 g/mol
LogP0.36
Rot. Bonds2

About N-(pyridin-2-ylmethyl)piperazine-1-carbothioamide

N-(pyridin-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 82291725) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID82291725
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC NameN-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCc1ccccn1)N1CCNCC1
InChIInChI=1S/C11H16N4S/c16-11(15-7-5-12-6-8-15)14-9-10-3-1-2-4-13-10/h1-4,12H,5-9H2,(H,14,16)
InChIKeyHJXDKLMYSCXSCU-UHFFFAOYSA-N
XLogP0.36
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-oxo-2-piperazin-1-ylethyl)-2-pyridin-2-ylacetamide
CID 61174926
N-(pyridin-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 56832240
piperazine;1-(pyridin-2-ylmethyl)piperazine
CID 174820345
1-piperazin-1-yl-3-(pyridin-2-ylmethylsulfanyl)propan-1-one
CID 119403304
N-(pyridin-2-ylmethyl)-3-pyrrolidin-3-ylpiperidine-1-carboxamide
CID 128771647
3-[methyl(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one
CID 55085672
2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(pyridin-2-ylmethyl)acetamide
CID 43565765
4-(2-hydroxyphenyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 134056810
ethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
CID 171786933
1-phenyl-3-(pyridin-2-ylmethyl)thiourea
CID 737300
methanamine;1-(pyridin-2-ylmethyl)piperazine
CID 142253020
3-(pyridin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 28654758

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of N-(pyridin-2-ylmethyl)piperazine-1-carbothioamide (CID 82291725) is N-(pyridin-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(pyridin-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(pyridin-2-ylmethyl)piperazine-1-carbothioamide is S=C(NCc1ccccn1)N1CCNCC1.
What is the InChIKey of N-(pyridin-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is HJXDKLMYSCXSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S/c16-11(15-7-5-12-6-8-15)14-9-10-3-1-2-4-13-10/h1-4,12H,5-9H2,(H,14,16).
What are the key properties of N-(pyridin-2-ylmethyl)piperazine-1-carbothioamide?
N-(pyridin-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 236.34 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 82291725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).