N-(3,4-dichlorophenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide

C16H15Cl2N5O2S — CID 2795847

IUPACN-(3,4-dichlorophenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(N2CCN(C(=S)Nc3ccc(Cl)c(Cl)c3)CC2)nc1
InChIInChI=1S/C16H15Cl2N5O2S/c17-13-3-1-11(9-14(13)18)20-16(26)22-7-5-21(6-8-22)15-4-2-12(10-19-15)23(24)25/h1-4,9-10H,5-8H2,(H,20,26)
InChIKeyHOBPIWXSMFTYDZ-UHFFFAOYSA-N
MW412.30 g/mol
LogP3.82
Rot. Bonds3

About N-(3,4-dichlorophenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide

N-(3,4-dichlorophenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide (PubChem CID 2795847) has the molecular formula C16H15Cl2N5O2S and a molecular weight of 412.30 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide
PubChem CID2795847
Molecular FormulaC16H15Cl2N5O2S
Molecular Weight412.30 g/mol
Exact Mass411.03
IUPAC NameN-(3,4-dichlorophenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(N2CCN(C(=S)Nc3ccc(Cl)c(Cl)c3)CC2)nc1
InChIInChI=1S/C16H15Cl2N5O2S/c17-13-3-1-11(9-14(13)18)20-16(26)22-7-5-21(6-8-22)15-4-2-12(10-19-15)23(24)25/h1-4,9-10H,5-8H2,(H,20,26)
InChIKeyHOBPIWXSMFTYDZ-UHFFFAOYSA-N
XLogP3.82
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide
CID 3600467
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
CID 17299706
N-(3-chloro-4-fluorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide
CID 3794347
N-(3-nitrophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 19654886
4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid
CID 68559517
4-(5-nitro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 2795845
N-(4-nitrophenyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
CID 175020959
2-chloro-4-nitro-N-(6-piperidin-1-yl-3-pyridinyl)benzamide
CID 51319265
N-(3,4-dichlorophenyl)morpholine-4-carbothioamide
CID 773259
trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 7189106
4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide
CID 7942298

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide (CID 2795847) is N-(3,4-dichlorophenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide is O=[N+]([O-])c1ccc(N2CCN(C(=S)Nc3ccc(Cl)c(Cl)c3)CC2)nc1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide?
The InChIKey is HOBPIWXSMFTYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N5O2S/c17-13-3-1-11(9-14(13)18)20-16(26)22-7-5-21(6-8-22)15-4-2-12(10-19-15)23(24)25/h1-4,9-10H,5-8H2,(H,20,26).
What are the key properties of N-(3,4-dichlorophenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide?
N-(3,4-dichlorophenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide has a molecular weight of 412.30 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2795847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).