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

C19H24N4OS — CID 3676377

IUPACN-[(4-methoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCOc1ccc(CNC(=S)N2CCN(c3cccc(C)n3)CC2)cc1
InChIInChI=1S/C19H24N4OS/c1-15-4-3-5-18(21-15)22-10-12-23(13-11-22)19(25)20-14-16-6-8-17(24-2)9-7-16/h3-9H,10-14H2,1-2H3,(H,20,25)
InChIKeyKFYQRJVYJSDBJT-UHFFFAOYSA-N
MW356.50 g/mol
LogP2.60
Rot. Bonds4

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

N-[(4-methoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide (PubChem CID 3676377) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
PubChem CID3676377
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCOc1ccc(CNC(=S)N2CCN(c3cccc(C)n3)CC2)cc1
InChIInChI=1S/C19H24N4OS/c1-15-4-3-5-18(21-15)22-10-12-23(13-11-22)19(25)20-14-16-6-8-17(24-2)9-7-16/h3-9H,10-14H2,1-2H3,(H,20,25)
InChIKeyKFYQRJVYJSDBJT-UHFFFAOYSA-N
XLogP2.60
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 52.60
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-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 23995873
N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide
CID 4683668
N-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide
CID 3372848
N-(2-chloro-4-methylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 3267098
4-[(4-cyanophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 8725841
N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide
CID 9213736
(3-methoxyphenyl)-[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 86797191
4-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 17374145
N-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 27516864
(4aR,8aR)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724716
N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3309593
1-[(4-methoxyphenyl)methyl]-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100781282

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide (CID 3676377) is N-[(4-methoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide is COc1ccc(CNC(=S)N2CCN(c3cccc(C)n3)CC2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide?
The InChIKey is KFYQRJVYJSDBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-15-4-3-5-18(21-15)22-10-12-23(13-11-22)19(25)20-14-16-6-8-17(24-2)9-7-16/h3-9H,10-14H2,1-2H3,(H,20,25).
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide?
N-[(4-methoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide has a molecular weight of 356.50 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3676377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).