N-(2-chloro-6-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide

C17H18ClN5O2S — CID 2795859

IUPACN-(2-chloro-6-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide
SMILESCc1cccc(Cl)c1NC(=S)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C17H18ClN5O2S/c1-12-3-2-4-14(18)16(12)20-17(26)22-9-7-21(8-10-22)15-6-5-13(11-19-15)23(24)25/h2-6,11H,7-10H2,1H3,(H,20,26)
InChIKeyPULBWFQOOBETTG-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.47
Rot. Bonds3

About N-(2-chloro-6-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide

N-(2-chloro-6-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide (PubChem CID 2795859) has the molecular formula C17H18ClN5O2S and a molecular weight of 391.88 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide
PubChem CID2795859
Molecular FormulaC17H18ClN5O2S
Molecular Weight391.88 g/mol
Exact Mass391.09
IUPAC NameN-(2-chloro-6-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide
SMILESCc1cccc(Cl)c1NC(=S)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C17H18ClN5O2S/c1-12-3-2-4-14(18)16(12)20-17(26)22-9-7-21(8-10-22)15-6-5-13(11-19-15)23(24)25/h2-6,11H,7-10H2,1H3,(H,20,26)
InChIKeyPULBWFQOOBETTG-UHFFFAOYSA-N
XLogP3.47
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide (CID 2795859) is N-(2-chloro-6-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide is Cc1cccc(Cl)c1NC(=S)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide?
The InChIKey is PULBWFQOOBETTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2S/c1-12-3-2-4-14(18)16(12)20-17(26)22-9-7-21(8-10-22)15-6-5-13(11-19-15)23(24)25/h2-6,11H,7-10H2,1H3,(H,20,26).
What are the key properties of N-(2-chloro-6-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide?
N-(2-chloro-6-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide has a molecular weight of 391.88 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2795859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).