N-[(1S,5S)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide

C14H23N3OS — CID 7403615

IUPACN-[(1S,5S)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
SMILESCNC(=S)N1[C@H]2CCC[C@H]1CC(NC(=O)C1CC1)C2
InChIInChI=1S/C14H23N3OS/c1-15-14(19)17-11-3-2-4-12(17)8-10(7-11)16-13(18)9-5-6-9/h9-12H,2-8H2,1H3,(H,15,19)(H,16,18)/t11-,12-/m0/s1
InChIKeyHZQSWCGVNSQBEB-RYUDHWBXSA-N
MW281.42 g/mol
LogP1.40
Rot. Bonds2

About N-[(1S,5S)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide

N-[(1S,5S)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide (PubChem CID 7403615) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is N-[(1S,5S)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(1S,5S)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
PubChem CID7403615
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC NameN-[(1S,5S)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
SMILESCNC(=S)N1[C@H]2CCC[C@H]1CC(NC(=O)C1CC1)C2
InChIInChI=1S/C14H23N3OS/c1-15-14(19)17-11-3-2-4-12(17)8-10(7-11)16-13(18)9-5-6-9/h9-12H,2-8H2,1H3,(H,15,19)(H,16,18)/t11-,12-/m0/s1
InChIKeyHZQSWCGVNSQBEB-RYUDHWBXSA-N
XLogP1.40
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 51.40
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

N-[(1S,5S)-9-(ethylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 7403625
4-amino-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)cyclohexane-1-carboxamide
CID 65472567
(1S,5R)-N-cyclohexyl-3-(cyclopropanecarbonylamino)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 1467268
4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 3218304
3-fluoro-N-[(1S,5R)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 11902418
(1R,5R)-3-(cyclopropanecarbonylamino)-N-(4-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110437
3-amino-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)cyclohexane-1-carboxamide;dihydrochloride
CID 119892062
1-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 115662349
(1S,5S)-3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 7229967
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pyrrolidine-3-carboxamide
CID 65470856
(1S,5S)-N-(2-chlorophenyl)-3-(cyclopropanecarbonylamino)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 7403597
N-cyclopentylcyclobutanecarboxamide
CID 21158774

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(1S,5S)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide (CID 7403615) is N-[(1S,5S)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(1S,5S)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(1S,5S)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide is CNC(=S)N1[C@H]2CCC[C@H]1CC(NC(=O)C1CC1)C2.
What is the InChIKey of N-[(1S,5S)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide?
The InChIKey is HZQSWCGVNSQBEB-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-15-14(19)17-11-3-2-4-12(17)8-10(7-11)16-13(18)9-5-6-9/h9-12H,2-8H2,1H3,(H,15,19)(H,16,18)/t11-,12-/m0/s1.
What are the key properties of N-[(1S,5S)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide?
N-[(1S,5S)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide has a molecular weight of 281.42 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 7403615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).