N-[4-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)carbamothioyl]phenyl]acetamide

C18H28N3OS+ — CID 2538448

IUPACN-[4-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)carbamothioyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=S)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1
InChIInChI=1S/C18H27N3OS/c1-12(22)19-14-8-6-13(7-9-14)16(23)20-15-10-17(2,3)21-18(4,5)11-15/h6-9,15,21H,10-11H2,1-5H3,(H,19,22)(H,20,23)/p+1
InChIKeyNDVKOVZAVBYGSI-UHFFFAOYSA-O
MW334.51 g/mol
LogP2.19
Rot. Bonds3

About N-[4-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)carbamothioyl]phenyl]acetamide

N-[4-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)carbamothioyl]phenyl]acetamide (PubChem CID 2538448) has the molecular formula C18H28N3OS+ and a molecular weight of 334.51 g/mol. Its IUPAC name is N-[4-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)carbamothioyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)carbamothioyl]phenyl]acetamide
PubChem CID2538448
Molecular FormulaC18H28N3OS+
Molecular Weight334.51 g/mol
Exact Mass334.19
IUPAC NameN-[4-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)carbamothioyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=S)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1
InChIInChI=1S/C18H27N3OS/c1-12(22)19-14-8-6-13(7-9-14)16(23)20-15-10-17(2,3)21-18(4,5)11-15/h6-9,15,21H,10-11H2,1-5H3,(H,19,22)(H,20,23)/p+1
InChIKeyNDVKOVZAVBYGSI-UHFFFAOYSA-O
XLogP2.19
TPSA57.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea
CID 4196077
1-(3,4-dichlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea
CID 7317468
1-(3,4-dichlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)urea
CID 7304408
4-chloro-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzamide
CID 5065977
N-[4-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]phenyl]acetamide
CID 6599147
(1S)-N-(4-acetamidophenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 6932479
N-(4-acetylphenyl)acetamide;fluoromethane
CID 160517938
3-iodo-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzamide
CID 7332918
N'-(4-acetylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide
CID 108514763
4-acetamido-N-cyclooctylbenzamide
CID 2990044
N-[4-(cyclooctanecarbonyl)phenyl]acetamide
CID 65018343
4-acetamido-N-(4-hydroxycyclohexyl)benzamide
CID 43389222

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)carbamothioyl]phenyl]acetamide?
The IUPAC name of N-[4-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)carbamothioyl]phenyl]acetamide (CID 2538448) is N-[4-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)carbamothioyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)carbamothioyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)carbamothioyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=S)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1.
What is the InChIKey of N-[4-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)carbamothioyl]phenyl]acetamide?
The InChIKey is NDVKOVZAVBYGSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27N3OS/c1-12(22)19-14-8-6-13(7-9-14)16(23)20-15-10-17(2,3)21-18(4,5)11-15/h6-9,15,21H,10-11H2,1-5H3,(H,19,22)(H,20,23)/p+1.
What are the key properties of N-[4-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)carbamothioyl]phenyl]acetamide?
N-[4-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)carbamothioyl]phenyl]acetamide has a molecular weight of 334.51 g/mol, XLogP of 2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)carbamothioyl]phenyl]acetamide is sourced from PubChem (CID 2538448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).