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

C16H19N5OS — CID 945295

IUPACN-(2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESCOc1ccccc1NC(=S)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H19N5OS/c1-22-14-6-3-2-5-13(14)19-16(23)21-11-9-20(10-12-21)15-17-7-4-8-18-15/h2-8H,9-12H2,1H3,(H,19,23)
InChIKeyFPEKHFFUNCYQNJ-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.00
Rot. Bonds3

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

N-(2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide (PubChem CID 945295) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
PubChem CID945295
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC NameN-(2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESCOc1ccccc1NC(=S)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H19N5OS/c1-22-14-6-3-2-5-13(14)19-16(23)21-11-9-20(10-12-21)15-17-7-4-8-18-15/h2-8H,9-12H2,1H3,(H,19,23)
InChIKeyFPEKHFFUNCYQNJ-UHFFFAOYSA-N
XLogP2.00
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-Methoxyphenyl)-1-piperazinyl]pyrimidine
CID 198995
2-Pyrimidinamine, N-(2-methoxyphenyl)-4-(2-phenyl-1H-imidazol-1-yl)-
CID 5329418
Bisanilinopyrimidine, 6f
CID 70702137
(4-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-cyclohexyl)-pyrimidin-2-yl-amine
CID 11795011
2-[(2R)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 25005987
5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 68165412
N-(2-methoxyphenyl)-6-(piperidin-1-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 942531
N-[3-(difluoromethoxy)phenyl]-4-(2-pyridinyl)-1-piperazinecarbothioamide
CID 1080923
Cardiogenol C
CID 11345983
Pyrimidine, 2-(4-(m-methoxyphenyl)-1-piperazinyl)-
CID 198996
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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide (CID 945295) is N-(2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide is COc1ccccc1NC(=S)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-(2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The InChIKey is FPEKHFFUNCYQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-22-14-6-3-2-5-13(14)19-16(23)21-11-9-20(10-12-21)15-17-7-4-8-18-15/h2-8H,9-12H2,1H3,(H,19,23).
What are the key properties of N-(2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
N-(2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide has a molecular weight of 329.43 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 945295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).