N-(4-phenoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

C22H22N4OS — CID 1315467

IUPACN-(4-phenoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESS=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H22N4OS/c28-22(26-16-14-25(15-17-26)21-8-4-5-13-23-21)24-18-9-11-20(12-10-18)27-19-6-2-1-3-7-19/h1-13H,14-17H2,(H,24,28)
InChIKeyFBZVRPMVLHVRGV-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.39
Rot. Bonds4

About N-(4-phenoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

N-(4-phenoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 1315467) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is N-(4-phenoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-phenoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID1315467
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC NameN-(4-phenoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESS=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H22N4OS/c28-22(26-16-14-25(15-17-26)21-8-4-5-13-23-21)24-18-9-11-20(12-10-18)27-19-6-2-1-3-7-19/h1-13H,14-17H2,(H,24,28)
InChIKeyFBZVRPMVLHVRGV-UHFFFAOYSA-N
XLogP4.39
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-Methoxyphenyl)-N'-(2-pyridinyl)thiourea
CID 686300
2-[4-(4-Methoxyphenyl)-1-piperazinyl]pyrimidine
CID 198995
N~2~-(4-Methoxyphenyl)pyridine-2,3-diamine
CID 11447232
5-fluoro-N,N'-bis(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 802942
4-(6-amino-5-((methoxyimino)methyl)pyrimidin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 44433472
N-[3-(difluoromethoxy)phenyl]-4-(2-pyridinyl)-1-piperazinecarbothioamide
CID 1080923
N-(4-phenoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 3237037
N-(4-(3-(4-(pyrimidin-2-yl)piperazin-1-yl)propoxy)phenyl)acetamide (2g)
CID 91937745
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)pyridin-2-amine
CID 49865599
N-cyano-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyridine-2-carboximidamide
CID 56971027
N-phenyl-4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]aniline
CID 162657344
N2,N4-bis(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 850367

Frequently Asked Questions

What is the IUPAC name of N-(4-phenoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(4-phenoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 1315467) is N-(4-phenoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(4-phenoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(4-phenoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is S=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-(4-phenoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is FBZVRPMVLHVRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c28-22(26-16-14-25(15-17-26)21-8-4-5-13-23-21)24-18-9-11-20(12-10-18)27-19-6-2-1-3-7-19/h1-13H,14-17H2,(H,24,28).
What are the key properties of N-(4-phenoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-(4-phenoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 390.51 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 1315467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).