N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-2-methoxy-3-methylbenzamide

C17H23N3O2S — CID 3971029

IUPACN-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)NC(=S)NC1CN2CCC1CC2
InChIInChI=1S/C17H23N3O2S/c1-11-4-3-5-13(15(11)22-2)16(21)19-17(23)18-14-10-20-8-6-12(14)7-9-20/h3-5,12,14H,6-10H2,1-2H3,(H2,18,19,21,23)
InChIKeyLTQVRFFCEKPHOH-UHFFFAOYSA-N
MW333.46 g/mol
LogP1.70
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-2-methoxy-3-methylbenzamide

N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-2-methoxy-3-methylbenzamide (PubChem CID 3971029) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-2-methoxy-3-methylbenzamide
PubChem CID3971029
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)NC(=S)NC1CN2CCC1CC2
InChIInChI=1S/C17H23N3O2S/c1-11-4-3-5-13(15(11)22-2)16(21)19-17(23)18-14-10-20-8-6-12(14)7-9-20/h3-5,12,14H,6-10H2,1-2H3,(H2,18,19,21,23)
InChIKeyLTQVRFFCEKPHOH-UHFFFAOYSA-N
XLogP1.70
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.70
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-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzamide;oxalic acid
CID 24834277
N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-methoxybenzamide;(E)-but-2-enedioic acid
CID 15616383
4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide
CID 91592044
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide
CID 3996470
N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-4-ethoxybenzamide
CID 4029681
N-(benzylcarbamothioyl)-2-methoxy-3-methylbenzamide
CID 17100458
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydroxybenzamide
CID 15020109
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-ethoxybenzamide
CID 68666556
2-methoxy-3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 2995398
N-[(2-iodophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 1259324
N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 4566683
N-[[4-(diethylamino)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 1295574

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-2-methoxy-3-methylbenzamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-2-methoxy-3-methylbenzamide (CID 3971029) is N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-2-methoxy-3-methylbenzamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-2-methoxy-3-methylbenzamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-2-methoxy-3-methylbenzamide is COc1c(C)cccc1C(=O)NC(=S)NC1CN2CCC1CC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-2-methoxy-3-methylbenzamide?
The InChIKey is LTQVRFFCEKPHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-11-4-3-5-13(15(11)22-2)16(21)19-17(23)18-14-10-20-8-6-12(14)7-9-20/h3-5,12,14H,6-10H2,1-2H3,(H2,18,19,21,23).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-2-methoxy-3-methylbenzamide?
N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-2-methoxy-3-methylbenzamide has a molecular weight of 333.46 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 3971029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).