N-(dipyridin-2-ylmethylideneamino)-4-phenylpiperazine-1-carbothioamide

C22H22N6S — CID 85469644

IUPACN-(dipyridin-2-ylmethylideneamino)-4-phenylpiperazine-1-carbothioamide
SMILESS=C(NN=C(c1ccccn1)c1ccccn1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H22N6S/c29-22(28-16-14-27(15-17-28)18-8-2-1-3-9-18)26-25-21(19-10-4-6-12-23-19)20-11-5-7-13-24-20/h1-13H,14-17H2,(H,26,29)
InChIKeySZECUWLSZHHIFH-UHFFFAOYSA-N
MW402.53 g/mol
LogP2.93
Rot. Bonds4

About N-(dipyridin-2-ylmethylideneamino)-4-phenylpiperazine-1-carbothioamide

N-(dipyridin-2-ylmethylideneamino)-4-phenylpiperazine-1-carbothioamide (PubChem CID 85469644) has the molecular formula C22H22N6S and a molecular weight of 402.53 g/mol. Its IUPAC name is N-(dipyridin-2-ylmethylideneamino)-4-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(dipyridin-2-ylmethylideneamino)-4-phenylpiperazine-1-carbothioamide
PubChem CID85469644
Molecular FormulaC22H22N6S
Molecular Weight402.53 g/mol
Exact Mass402.16
IUPAC NameN-(dipyridin-2-ylmethylideneamino)-4-phenylpiperazine-1-carbothioamide
SMILESS=C(NN=C(c1ccccn1)c1ccccn1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H22N6S/c29-22(28-16-14-27(15-17-28)18-8-2-1-3-9-18)26-25-21(19-10-4-6-12-23-19)20-11-5-7-13-24-20/h1-13H,14-17H2,(H,26,29)
InChIKeySZECUWLSZHHIFH-UHFFFAOYSA-N
XLogP2.93
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(dipyridin-2-ylmethylideneamino)-4-phenylpiperazine-1-carbothioamide?
The IUPAC name of N-(dipyridin-2-ylmethylideneamino)-4-phenylpiperazine-1-carbothioamide (CID 85469644) is N-(dipyridin-2-ylmethylideneamino)-4-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(dipyridin-2-ylmethylideneamino)-4-phenylpiperazine-1-carbothioamide?
The canonical SMILES for N-(dipyridin-2-ylmethylideneamino)-4-phenylpiperazine-1-carbothioamide is S=C(NN=C(c1ccccn1)c1ccccn1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-(dipyridin-2-ylmethylideneamino)-4-phenylpiperazine-1-carbothioamide?
The InChIKey is SZECUWLSZHHIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6S/c29-22(28-16-14-27(15-17-28)18-8-2-1-3-9-18)26-25-21(19-10-4-6-12-23-19)20-11-5-7-13-24-20/h1-13H,14-17H2,(H,26,29).
What are the key properties of N-(dipyridin-2-ylmethylideneamino)-4-phenylpiperazine-1-carbothioamide?
N-(dipyridin-2-ylmethylideneamino)-4-phenylpiperazine-1-carbothioamide has a molecular weight of 402.53 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dipyridin-2-ylmethylideneamino)-4-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 85469644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).