N-(4-bromo-2-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

C16H16BrClN4S — CID 2956643

IUPACN-(4-bromo-2-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESS=C(Nc1ccc(Br)cc1Cl)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H16BrClN4S/c17-12-4-5-14(13(18)11-12)20-16(23)22-9-7-21(8-10-22)15-3-1-2-6-19-15/h1-6,11H,7-10H2,(H,20,23)
InChIKeyFAJYEVKVSCTNFT-UHFFFAOYSA-N
MW411.76 g/mol
LogP4.02
Rot. Bonds2

About N-(4-bromo-2-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

N-(4-bromo-2-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 2956643) has the molecular formula C16H16BrClN4S and a molecular weight of 411.76 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID2956643
Molecular FormulaC16H16BrClN4S
Molecular Weight411.76 g/mol
Exact Mass410.00
IUPAC NameN-(4-bromo-2-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESS=C(Nc1ccc(Br)cc1Cl)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H16BrClN4S/c17-12-4-5-14(13(18)11-12)20-16(23)22-9-7-21(8-10-22)15-3-1-2-6-19-15/h1-6,11H,7-10H2,(H,20,23)
InChIKeyFAJYEVKVSCTNFT-UHFFFAOYSA-N
XLogP4.02
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.76
LogP ≤ 54.02
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-(4-bromo-2-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 2956643) is N-(4-bromo-2-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is S=C(Nc1ccc(Br)cc1Cl)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is FAJYEVKVSCTNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN4S/c17-12-4-5-14(13(18)11-12)20-16(23)22-9-7-21(8-10-22)15-3-1-2-6-19-15/h1-6,11H,7-10H2,(H,20,23).
What are the key properties of N-(4-bromo-2-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-(4-bromo-2-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 411.76 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 2956643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).