N-phenyl-4-pyridin-2-ylpiperazine-1-carbothioamide

C16H18N4S — CID 776628

IUPACN-phenyl-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H18N4S/c21-16(18-14-6-2-1-3-7-14)20-12-10-19(11-13-20)15-8-4-5-9-17-15/h1-9H,10-13H2,(H,18,21)
InChIKeyJHUGFIKZRYEKOB-UHFFFAOYSA-N
MW298.42 g/mol
LogP2.60
Rot. Bonds2

About N-phenyl-4-pyridin-2-ylpiperazine-1-carbothioamide

N-phenyl-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 776628) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is N-phenyl-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-phenyl-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID776628
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC NameN-phenyl-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H18N4S/c21-16(18-14-6-2-1-3-7-14)20-12-10-19(11-13-20)15-8-4-5-9-17-15/h1-9H,10-13H2,(H,18,21)
InChIKeyJHUGFIKZRYEKOB-UHFFFAOYSA-N
XLogP2.60
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-phenyl-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 776628) is N-phenyl-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-phenyl-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-phenyl-4-pyridin-2-ylpiperazine-1-carbothioamide is S=C(Nc1ccccc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-phenyl-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is JHUGFIKZRYEKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c21-16(18-14-6-2-1-3-7-14)20-12-10-19(11-13-20)15-8-4-5-9-17-15/h1-9H,10-13H2,(H,18,21).
What are the key properties of N-phenyl-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-phenyl-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 298.42 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 776628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).