N-butyl-4-pyrazin-2-ylpiperazine-1-carbothioamide

C13H21N5S — CID 13318695

IUPACN-butyl-4-pyrazin-2-ylpiperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C13H21N5S/c1-2-3-4-16-13(19)18-9-7-17(8-10-18)12-11-14-5-6-15-12/h5-6,11H,2-4,7-10H2,1H3,(H,16,19)
InChIKeyQNWSYBIQCYIDIG-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.27
Rot. Bonds4

About N-butyl-4-pyrazin-2-ylpiperazine-1-carbothioamide

N-butyl-4-pyrazin-2-ylpiperazine-1-carbothioamide (PubChem CID 13318695) has the molecular formula C13H21N5S and a molecular weight of 279.41 g/mol. Its IUPAC name is N-butyl-4-pyrazin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-butyl-4-pyrazin-2-ylpiperazine-1-carbothioamide
PubChem CID13318695
Molecular FormulaC13H21N5S
Molecular Weight279.41 g/mol
Exact Mass279.15
IUPAC NameN-butyl-4-pyrazin-2-ylpiperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C13H21N5S/c1-2-3-4-16-13(19)18-9-7-17(8-10-18)12-11-14-5-6-15-12/h5-6,11H,2-4,7-10H2,1H3,(H,16,19)
InChIKeyQNWSYBIQCYIDIG-UHFFFAOYSA-N
XLogP1.27
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

{3-[4-(3-Diisobutylamino-propyl)-piperazin-1-yl]-propyl}-pyrazin-2-yl-amine
CID 44348813
1,1-Ethanediamine, N,N'-dipyrazinyl-
CID 100791
1-Piperazinylpyrazine
CID 2734639
N-Pyrazinylthiourea
CID 2771013
2-(Piperazin-1-yl)pyrazine hydrochloride
CID 12200486
Pyrazine, 3,3'-dithiobis(ethyleneimino)di-
CID 3042727
N-methyl-1-(pyrazin-2-yl)piperidin-4-amine
CID 23215508
N-(2-methylpropyl)-4-pyrazin-2-ylpiperazine-1-carboxamide
CID 33384049
N,N-dimethyl-6-piperazin-1-ylpyrazin-2-amine;hydrochloride
CID 90674680
1-(Pyrazin-2-yl)piperidin-3-amine dihydrochloride
CID 56773704
N-methyl-1-(pyrazin-2-yl)piperidin-4-amine hydrochloride
CID 71642805
2-(2-Methylpiperazin-1-yl)pyrazine dihydrochloride
CID 132353948

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-pyrazin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-butyl-4-pyrazin-2-ylpiperazine-1-carbothioamide (CID 13318695) is N-butyl-4-pyrazin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-butyl-4-pyrazin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-butyl-4-pyrazin-2-ylpiperazine-1-carbothioamide is CCCCNC(=S)N1CCN(c2cnccn2)CC1.
What is the InChIKey of N-butyl-4-pyrazin-2-ylpiperazine-1-carbothioamide?
The InChIKey is QNWSYBIQCYIDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5S/c1-2-3-4-16-13(19)18-9-7-17(8-10-18)12-11-14-5-6-15-12/h5-6,11H,2-4,7-10H2,1H3,(H,16,19).
What are the key properties of N-butyl-4-pyrazin-2-ylpiperazine-1-carbothioamide?
N-butyl-4-pyrazin-2-ylpiperazine-1-carbothioamide has a molecular weight of 279.41 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-pyrazin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 13318695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).