N-[(E)-[(2E)-2-phenyl-2-(piperidine-1-carbothioylhydrazinylidene)ethylidene]amino]piperidine-1-carbothioamide

C20H28N6S2 — CID 6399993

IUPACN-[(E)-[(2E)-2-phenyl-2-(piperidine-1-carbothioylhydrazinylidene)ethylidene]amino]piperidine-1-carbothioamide
SMILESS=C(N/N=C/C(=N/NC(=S)N1CCCCC1)c1ccccc1)N1CCCCC1
InChIInChI=1S/C20H28N6S2/c27-19(25-12-6-2-7-13-25)23-21-16-18(17-10-4-1-5-11-17)22-24-20(28)26-14-8-3-9-15-26/h1,4-5,10-11,16H,2-3,6-9,12-15H2,(H,23,27)(H,24,28)/b21-16+,22-18-
InChIKeyXRGYHCAZIJPKDQ-CBGMTOCYSA-N
MW416.62 g/mol
LogP3.10
Rot. Bonds4

About N-[(E)-[(2E)-2-phenyl-2-(piperidine-1-carbothioylhydrazinylidene)ethylidene]amino]piperidine-1-carbothioamide

N-[(E)-[(2E)-2-phenyl-2-(piperidine-1-carbothioylhydrazinylidene)ethylidene]amino]piperidine-1-carbothioamide (PubChem CID 6399993) has the molecular formula C20H28N6S2 and a molecular weight of 416.62 g/mol. Its IUPAC name is N-[(E)-[(2E)-2-phenyl-2-(piperidine-1-carbothioylhydrazinylidene)ethylidene]amino]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(E)-[(2E)-2-phenyl-2-(piperidine-1-carbothioylhydrazinylidene)ethylidene]amino]piperidine-1-carbothioamide
PubChem CID6399993
Molecular FormulaC20H28N6S2
Molecular Weight416.62 g/mol
Exact Mass416.18
IUPAC NameN-[(E)-[(2E)-2-phenyl-2-(piperidine-1-carbothioylhydrazinylidene)ethylidene]amino]piperidine-1-carbothioamide
SMILESS=C(N/N=C/C(=N/NC(=S)N1CCCCC1)c1ccccc1)N1CCCCC1
InChIInChI=1S/C20H28N6S2/c27-19(25-12-6-2-7-13-25)23-21-16-18(17-10-4-1-5-11-17)22-24-20(28)26-14-8-3-9-15-26/h1,4-5,10-11,16H,2-3,6-9,12-15H2,(H,23,27)(H,24,28)/b21-16+,22-18-
InChIKeyXRGYHCAZIJPKDQ-CBGMTOCYSA-N
XLogP3.10
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.62
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-[(2E)-2-phenyl-2-(piperidine-1-carbothioylhydrazinylidene)ethylidene]amino]piperidine-1-carbothioamide?
The IUPAC name of N-[(E)-[(2E)-2-phenyl-2-(piperidine-1-carbothioylhydrazinylidene)ethylidene]amino]piperidine-1-carbothioamide (CID 6399993) is N-[(E)-[(2E)-2-phenyl-2-(piperidine-1-carbothioylhydrazinylidene)ethylidene]amino]piperidine-1-carbothioamide.
What is the SMILES notation for N-[(E)-[(2E)-2-phenyl-2-(piperidine-1-carbothioylhydrazinylidene)ethylidene]amino]piperidine-1-carbothioamide?
The canonical SMILES for N-[(E)-[(2E)-2-phenyl-2-(piperidine-1-carbothioylhydrazinylidene)ethylidene]amino]piperidine-1-carbothioamide is S=C(N/N=C/C(=N/NC(=S)N1CCCCC1)c1ccccc1)N1CCCCC1.
What is the InChIKey of N-[(E)-[(2E)-2-phenyl-2-(piperidine-1-carbothioylhydrazinylidene)ethylidene]amino]piperidine-1-carbothioamide?
The InChIKey is XRGYHCAZIJPKDQ-CBGMTOCYSA-N. The full InChI is InChI=1S/C20H28N6S2/c27-19(25-12-6-2-7-13-25)23-21-16-18(17-10-4-1-5-11-17)22-24-20(28)26-14-8-3-9-15-26/h1,4-5,10-11,16H,2-3,6-9,12-15H2,(H,23,27)(H,24,28)/b21-16+,22-18-.
What are the key properties of N-[(E)-[(2E)-2-phenyl-2-(piperidine-1-carbothioylhydrazinylidene)ethylidene]amino]piperidine-1-carbothioamide?
N-[(E)-[(2E)-2-phenyl-2-(piperidine-1-carbothioylhydrazinylidene)ethylidene]amino]piperidine-1-carbothioamide has a molecular weight of 416.62 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(2E)-2-phenyl-2-(piperidine-1-carbothioylhydrazinylidene)ethylidene]amino]piperidine-1-carbothioamide is sourced from PubChem (CID 6399993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).