N-(2-methoxy-5-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

C18H22N4OS — CID 971208

IUPACN-(2-methoxy-5-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESCOc1ccc(C)cc1NC(=S)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H22N4OS/c1-14-6-7-16(23-2)15(13-14)20-18(24)22-11-9-21(10-12-22)17-5-3-4-8-19-17/h3-8,13H,9-12H2,1-2H3,(H,20,24)
InChIKeyUYUMUOMARMYKFR-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.92
Rot. Bonds3

About N-(2-methoxy-5-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

N-(2-methoxy-5-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 971208) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID971208
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC NameN-(2-methoxy-5-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESCOc1ccc(C)cc1NC(=S)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H22N4OS/c1-14-6-7-16(23-2)15(13-14)20-18(24)22-11-9-21(10-12-22)17-5-3-4-8-19-17/h3-8,13H,9-12H2,1-2H3,(H,20,24)
InChIKeyUYUMUOMARMYKFR-UHFFFAOYSA-N
XLogP2.92
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.92
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

Pyrilamine
CID 4992
Pyrilamine hydrochloride
CID 80139
2-Pyrimidinamine, N-(2-methoxyphenyl)-4-(2-phenyl-1H-imidazol-1-yl)-
CID 5329418
N-[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2-methoxyphenyl]propane-1-sulfonamide
CID 133053558
N~3~-[3-(5-Methoxypyridin-3-YL)benzyl]pyridine-2,3-diamine
CID 11500493
6-[(2-Methoxy-5-methylphenylamino)methyl]-2,4-diamino-5-methylpyrido[2,3-d]pyrimidine
CID 457343
N-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]pyridin-2-amine
CID 9880373
(4-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-cyclohexyl)-pyrimidin-2-yl-amine
CID 11795011
1-(2-Methoxyphenyl)-3-(5-methylpyridin-2-yl)urea
CID 808195
2-[(2-Methylaminoethyl)(P-Methoxybenzyl)Amino]Pyridine
CID 153224
U 80493
CID 196883
[3H]pyrilamine
CID 656400

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 971208) is N-(2-methoxy-5-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is COc1ccc(C)cc1NC(=S)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is UYUMUOMARMYKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-14-6-7-16(23-2)15(13-14)20-18(24)22-11-9-21(10-12-22)17-5-3-4-8-19-17/h3-8,13H,9-12H2,1-2H3,(H,20,24).
What are the key properties of N-(2-methoxy-5-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-(2-methoxy-5-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 342.47 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 971208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).