N-(4-anilinophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide

C21H22N6S — CID 2015329

IUPACN-(4-anilinophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESS=C(Nc1ccc(Nc2ccccc2)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H22N6S/c28-21(27-15-13-26(14-16-27)20-22-11-4-12-23-20)25-19-9-7-18(8-10-19)24-17-5-2-1-3-6-17/h1-12,24H,13-16H2,(H,25,28)
InChIKeyGOCMUHZLLLTNGC-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.74
Rot. Bonds4

About N-(4-anilinophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide

N-(4-anilinophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide (PubChem CID 2015329) has the molecular formula C21H22N6S and a molecular weight of 390.52 g/mol. Its IUPAC name is N-(4-anilinophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-anilinophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
PubChem CID2015329
Molecular FormulaC21H22N6S
Molecular Weight390.52 g/mol
Exact Mass390.16
IUPAC NameN-(4-anilinophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESS=C(Nc1ccc(Nc2ccccc2)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H22N6S/c28-21(27-15-13-26(14-16-27)20-22-11-4-12-23-20)25-19-9-7-18(8-10-19)24-17-5-2-1-3-6-17/h1-12,24H,13-16H2,(H,25,28)
InChIKeyGOCMUHZLLLTNGC-UHFFFAOYSA-N
XLogP3.74
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-anilinophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(4-anilinophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide (CID 2015329) is N-(4-anilinophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(4-anilinophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(4-anilinophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide is S=C(Nc1ccc(Nc2ccccc2)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-(4-anilinophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The InChIKey is GOCMUHZLLLTNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6S/c28-21(27-15-13-26(14-16-27)20-22-11-4-12-23-20)25-19-9-7-18(8-10-19)24-17-5-2-1-3-6-17/h1-12,24H,13-16H2,(H,25,28).
What are the key properties of N-(4-anilinophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
N-(4-anilinophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide has a molecular weight of 390.52 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilinophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 2015329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).