3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzenecarbothioamide

C15H18N2O2S — CID 63769125

IUPAC3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(C(=O)N2C3CCC2CC(O)C3)c1
InChIInChI=1S/C15H18N2O2S/c16-14(20)9-2-1-3-10(6-9)15(19)17-11-4-5-12(17)8-13(18)7-11/h1-3,6,11-13,18H,4-5,7-8H2,(H2,16,20)
InChIKeyDJTCPXSCZRHEIF-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.45
Rot. Bonds2

About 3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzenecarbothioamide

3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzenecarbothioamide (PubChem CID 63769125) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzenecarbothioamide
PubChem CID63769125
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(C(=O)N2C3CCC2CC(O)C3)c1
InChIInChI=1S/C15H18N2O2S/c16-14(20)9-2-1-3-10(6-9)15(19)17-11-4-5-12(17)8-13(18)7-11/h1-3,6,11-13,18H,4-5,7-8H2,(H2,16,20)
InChIKeyDJTCPXSCZRHEIF-UHFFFAOYSA-N
XLogP1.45
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 63762528
[3-(dimethylamino)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63762514
3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile
CID 63762536
(4-aminophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone;hydrochloride
CID 119706378
3-(4-propan-2-ylpiperidine-1-carbonyl)benzenecarbothioamide
CID 103495637
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenecarbothioamide
CID 115559904
3-(4-methylpiperidine-1-carbonyl)benzenecarbothioamide
CID 24698917
9H-fluoren-3-yl-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 25103336
4-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-1-methylpyridin-2-one
CID 55243953
(4-bromo-3-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 112705964
(3-chloro-4-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 55241627
[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone
CID 50980976

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzenecarbothioamide?
The IUPAC name of 3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzenecarbothioamide (CID 63769125) is 3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzenecarbothioamide.
What is the SMILES notation for 3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzenecarbothioamide?
The canonical SMILES for 3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzenecarbothioamide is NC(=S)c1cccc(C(=O)N2C3CCC2CC(O)C3)c1.
What is the InChIKey of 3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzenecarbothioamide?
The InChIKey is DJTCPXSCZRHEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c16-14(20)9-2-1-3-10(6-9)15(19)17-11-4-5-12(17)8-13(18)7-11/h1-3,6,11-13,18H,4-5,7-8H2,(H2,16,20).
What are the key properties of 3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzenecarbothioamide?
3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzenecarbothioamide has a molecular weight of 290.39 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzenecarbothioamide is sourced from PubChem (CID 63769125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).