N-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide

C18H22N4OS — CID 23995873

IUPACN-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(c3cccc(C)n3)CC2)c1
InChIInChI=1S/C18H22N4OS/c1-14-5-3-8-17(19-14)21-9-11-22(12-10-21)18(24)20-15-6-4-7-16(13-15)23-2/h3-8,13H,9-12H2,1-2H3,(H,20,24)
InChIKeyFAJMNVARSGQREN-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.92
Rot. Bonds3

About N-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide

N-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide (PubChem CID 23995873) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
PubChem CID23995873
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC NameN-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(c3cccc(C)n3)CC2)c1
InChIInChI=1S/C18H22N4OS/c1-14-5-3-8-17(19-14)21-9-11-22(12-10-21)18(24)20-15-6-4-7-16(13-15)23-2/h3-8,13H,9-12H2,1-2H3,(H,20,24)
InChIKeyFAJMNVARSGQREN-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

N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
N-[(4-methoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 3676377
4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8627137
N-(3-methoxyphenyl)thiomorpholine-4-carbothioamide
CID 125475588
N-(2-chloro-4-methylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 3267098
N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 19655165
N-(4-anilinophenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3890089
methyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate
CID 3676674
(3-methoxyphenyl)-[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 86797191
4-(6-ethoxy-2-pyridinyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 136524178
N-[3-(difluoromethoxy)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 1080923
4-benzylsulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8658304

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide?
The IUPAC name of N-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide (CID 23995873) is N-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide is COc1cccc(NC(=S)N2CCN(c3cccc(C)n3)CC2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide?
The InChIKey is FAJMNVARSGQREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-14-5-3-8-17(19-14)21-9-11-22(12-10-21)18(24)20-15-6-4-7-16(13-15)23-2/h3-8,13H,9-12H2,1-2H3,(H,20,24).
What are the key properties of N-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide?
N-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-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-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide is sourced from PubChem (CID 23995873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).