N-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide

C15H15Cl2N5S — CID 3600467

IUPACN-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C15H15Cl2N5S/c16-12-2-1-11(9-13(12)17)20-15(23)22-7-5-21(6-8-22)14-10-18-3-4-19-14/h1-4,9-10H,5-8H2,(H,20,23)
InChIKeyHRELXQWWFAXBQA-UHFFFAOYSA-N
MW368.29 g/mol
LogP3.30
Rot. Bonds2

About N-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide

N-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide (PubChem CID 3600467) has the molecular formula C15H15Cl2N5S and a molecular weight of 368.29 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide
PubChem CID3600467
Molecular FormulaC15H15Cl2N5S
Molecular Weight368.29 g/mol
Exact Mass367.04
IUPAC NameN-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C15H15Cl2N5S/c16-12-2-1-11(9-13(12)17)20-15(23)22-7-5-21(6-8-22)14-10-18-3-4-19-14/h1-4,9-10H,5-8H2,(H,20,23)
InChIKeyHRELXQWWFAXBQA-UHFFFAOYSA-N
XLogP3.30
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide
CID 3794347
N-(3,4-dichlorophenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide
CID 2795847
N-(3,4-dichlorophenyl)morpholine-4-carbothioamide
CID 773259
N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide
CID 4744709
4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19655017
N-(3-chloro-4-fluorophenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 18146818
4-pyridin-2-yl-N-quinazolin-6-ylpiperazine-1-carbothioamide
CID 3525121
N-(3-iodophenyl)-4-pyrazin-2-ylpiperazine-1-carboxamide
CID 3737109
1-N,4-N-bis(3,4-dichlorophenyl)-2-methylpiperazine-1,4-dicarbothioamide
CID 20788469
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 17375184
N-(3,4-dichlorophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1333024
4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide
CID 23912933

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide (CID 3600467) is N-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide is S=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2cnccn2)CC1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide?
The InChIKey is HRELXQWWFAXBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N5S/c16-12-2-1-11(9-13(12)17)20-15(23)22-7-5-21(6-8-22)14-10-18-3-4-19-14/h1-4,9-10H,5-8H2,(H,20,23).
What are the key properties of N-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide?
N-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide has a molecular weight of 368.29 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 3600467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).