3-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbothioamide

C15H25N3OS — CID 80590977

IUPAC3-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbothioamide
SMILESCC1CC(C(=O)N2CCC3CCC(C2)N3C)(C(N)=S)C1
InChIInChI=1S/C15H25N3OS/c1-10-7-15(8-10,13(16)20)14(19)18-6-5-11-3-4-12(9-18)17(11)2/h10-12H,3-9H2,1-2H3,(H2,16,20)
InChIKeyKKVBKBVTCOTLSV-UHFFFAOYSA-N
MW295.45 g/mol
LogP1.38
Rot. Bonds2

About 3-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbothioamide

3-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbothioamide (PubChem CID 80590977) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is 3-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbothioamide.

Molecular Properties

Compound Name3-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbothioamide
PubChem CID80590977
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name3-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbothioamide
SMILESCC1CC(C(=O)N2CCC3CCC(C2)N3C)(C(N)=S)C1
InChIInChI=1S/C15H25N3OS/c1-10-7-15(8-10,13(16)20)14(19)18-6-5-11-3-4-12(9-18)17(11)2/h10-12H,3-9H2,1-2H3,(H2,16,20)
InChIKeyKKVBKBVTCOTLSV-UHFFFAOYSA-N
XLogP1.38
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylcyclobutane-1-carbothioamide
CID 115559916
9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 79116776
3-methyl-1-(4-propylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide
CID 80591997
3-methyl-1-(4-methyl-3-oxopiperazine-1-carbonyl)cyclobutane-1-carbothioamide
CID 80591390
(4-aminooxan-4-yl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 115295111
(4-methylcyclohexyl)-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
CID 95933340
2-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanethioamide
CID 114292403
(2R)-2-amino-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79170601
[(1S)-2,2-dichlorocyclopropyl]-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
CID 129422315
1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbonitrile
CID 79078849
1-(1-carbamothioyl-3-methylcyclobutanecarbonyl)piperidine-2-carboxamide
CID 80588871
N,N,9-trimethyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 115667112

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbothioamide?
The IUPAC name of 3-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbothioamide (CID 80590977) is 3-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbothioamide.
What is the SMILES notation for 3-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbothioamide?
The canonical SMILES for 3-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbothioamide is CC1CC(C(=O)N2CCC3CCC(C2)N3C)(C(N)=S)C1.
What is the InChIKey of 3-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbothioamide?
The InChIKey is KKVBKBVTCOTLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-10-7-15(8-10,13(16)20)14(19)18-6-5-11-3-4-12(9-18)17(11)2/h10-12H,3-9H2,1-2H3,(H2,16,20).
What are the key properties of 3-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbothioamide?
3-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbothioamide has a molecular weight of 295.45 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbothioamide is sourced from PubChem (CID 80590977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).