N-(3-methoxyphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide

C17H23N4O2S+ — CID 8600516

IUPACN-(3-methoxyphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CC[NH+](Cc3cc(C)on3)CC2)c1
InChIInChI=1S/C17H22N4O2S/c1-13-10-15(19-23-13)12-20-6-8-21(9-7-20)17(24)18-14-4-3-5-16(11-14)22-2/h3-5,10-11H,6-9,12H2,1-2H3,(H,18,24)/p+1
InChIKeyLEDHMMOCISXPAD-UHFFFAOYSA-O
MW347.46 g/mol
LogP1.09
Rot. Bonds4

About N-(3-methoxyphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide

N-(3-methoxyphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide (PubChem CID 8600516) has the molecular formula C17H23N4O2S+ and a molecular weight of 347.46 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
PubChem CID8600516
Molecular FormulaC17H23N4O2S+
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC NameN-(3-methoxyphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CC[NH+](Cc3cc(C)on3)CC2)c1
InChIInChI=1S/C17H22N4O2S/c1-13-10-15(19-23-13)12-20-6-8-21(9-7-20)17(24)18-14-4-3-5-16(11-14)22-2/h3-5,10-11H,6-9,12H2,1-2H3,(H,18,24)/p+1
InChIKeyLEDHMMOCISXPAD-UHFFFAOYSA-O
XLogP1.09
TPSA54.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethylphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
CID 8600526
2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide
CID 9217793
N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 8561224
N-(3-methoxyphenyl)thiomorpholine-4-carbothioamide
CID 125475588
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide
CID 4095866
N-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
CID 9284447
N-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 23995873
4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8627137
4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide
CID 7237332
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 8993872
4-benzylsulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8658304

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-(3-methoxyphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide (CID 8600516) is N-(3-methoxyphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-(3-methoxyphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-(3-methoxyphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide is COc1cccc(NC(=S)N2CC[NH+](Cc3cc(C)on3)CC2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide?
The InChIKey is LEDHMMOCISXPAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N4O2S/c1-13-10-15(19-23-13)12-20-6-8-21(9-7-20)17(24)18-14-4-3-5-16(11-14)22-2/h3-5,10-11H,6-9,12H2,1-2H3,(H,18,24)/p+1.
What are the key properties of N-(3-methoxyphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide?
N-(3-methoxyphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide has a molecular weight of 347.46 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 8600516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).