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

C16H16Cl2N4S — CID 1326396

IUPACN-(3,4-dichlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H16Cl2N4S/c17-13-5-4-12(11-14(13)18)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)
InChIKeyJITHUSYONWJERP-UHFFFAOYSA-N
MW367.31 g/mol
LogP3.91
Rot. Bonds2

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

N-(3,4-dichlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 1326396) has the molecular formula C16H16Cl2N4S and a molecular weight of 367.31 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID1326396
Molecular FormulaC16H16Cl2N4S
Molecular Weight367.31 g/mol
Exact Mass366.05
IUPAC NameN-(3,4-dichlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H16Cl2N4S/c17-13-5-4-12(11-14(13)18)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)
InChIKeyJITHUSYONWJERP-UHFFFAOYSA-N
XLogP3.91
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 53.91
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-(3,4-dichlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 1326396) is N-(3,4-dichlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is S=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is JITHUSYONWJERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4S/c17-13-5-4-12(11-14(13)18)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-(3,4-dichlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-(3,4-dichlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 367.31 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 1326396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).