1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea

C18H21N3S — CID 1372712

IUPAC1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea
SMILESS=C(Nc1cccc2ccccc12)N[C@@H]1CN2CCC1CC2
InChIInChI=1S/C18H21N3S/c22-18(20-17-12-21-10-8-14(17)9-11-21)19-16-7-3-5-13-4-1-2-6-15(13)16/h1-7,14,17H,8-12H2,(H2,19,20,22)/t17-/m1/s1
InChIKeyNAPCKZRPMNGOMR-QGZVFWFLSA-N
MW311.45 g/mol
LogP3.22
Rot. Bonds2

About 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea

1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea (PubChem CID 1372712) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea
PubChem CID1372712
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea
SMILESS=C(Nc1cccc2ccccc12)N[C@@H]1CN2CCC1CC2
InChIInChI=1S/C18H21N3S/c22-18(20-17-12-21-10-8-14(17)9-11-21)19-16-7-3-5-13-4-1-2-6-15(13)16/h1-7,14,17H,8-12H2,(H2,19,20,22)/t17-/m1/s1
InChIKeyNAPCKZRPMNGOMR-QGZVFWFLSA-N
XLogP3.22
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-phenoxyphenyl)thiourea
CID 9119364
N-(naphthalen-1-ylcarbamothioyl)cyclopropanecarboxamide
CID 916713
1-(3-methylcyclopentyl)-3-naphthalen-1-ylthiourea
CID 114550506
1-naphthalen-1-yl-3-phenylthiourea
CID 828128
1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-naphthalen-1-ylthiourea
CID 73147368
N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)butanamide
CID 5024760
5-(1-azabicyclo[2.2.2]octan-3-ylamino)naphthalen-1-ol
CID 43743060
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-isoquinolin-5-ylthiourea
CID 98684119
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 11934685
N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-2-methoxy-3-methylbenzamide
CID 3971029
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1-naphthalen-1-ylethanol;trihydrate
CID 23623440
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydrazinylbenzamide
CID 55052611

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea (CID 1372712) is 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea is S=C(Nc1cccc2ccccc12)N[C@@H]1CN2CCC1CC2.
What is the InChIKey of 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea?
The InChIKey is NAPCKZRPMNGOMR-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21N3S/c22-18(20-17-12-21-10-8-14(17)9-11-21)19-16-7-3-5-13-4-1-2-6-15(13)16/h1-7,14,17H,8-12H2,(H2,19,20,22)/t17-/m1/s1.
What are the key properties of 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea?
1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea has a molecular weight of 311.45 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 1372712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).