2,2-dimethyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanethioamide

C14H27N3S — CID 79174883

IUPAC2,2-dimethyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanethioamide
SMILESCN1C2CCC1CN(CCC(C)(C)C(N)=S)CC2
InChIInChI=1S/C14H27N3S/c1-14(2,13(15)18)7-9-17-8-6-11-4-5-12(10-17)16(11)3/h11-12H,4-10H2,1-3H3,(H2,15,18)
InChIKeySFAMMLFDQMURIV-UHFFFAOYSA-N
MW269.46 g/mol
LogP1.86
Rot. Bonds4

About 2,2-dimethyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanethioamide

2,2-dimethyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanethioamide (PubChem CID 79174883) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is 2,2-dimethyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanethioamide
PubChem CID79174883
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC Name2,2-dimethyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanethioamide
SMILESCN1C2CCC1CN(CCC(C)(C)C(N)=S)CC2
InChIInChI=1S/C14H27N3S/c1-14(2,13(15)18)7-9-17-8-6-11-4-5-12(10-17)16(11)3/h11-12H,4-10H2,1-3H3,(H2,15,18)
InChIKeySFAMMLFDQMURIV-UHFFFAOYSA-N
XLogP1.86
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 51.86
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-amino-2-methyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-2-ol
CID 79171055
2,2-dimethyl-4-(3-phenylpyrrolidin-1-yl)butanethioamide
CID 65248920
ethyl 2-amino-2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate
CID 79175280
2-methyl-2-(methylamino)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanamide
CID 79163911
2-methyl-2-(methylamino)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanamide
CID 79175376
4-[3-(methoxymethyl)piperidin-1-yl]-2,2-dimethylbutanethioamide
CID 106586975
2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(propan-2-ylamino)butanoic acid
CID 79163904
3-(aminomethyl)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexan-3-ol
CID 106811396
2,2-dimethyl-4-morpholin-4-ylbutanethioamide
CID 65247018
methyl 2-amino-2-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanoate
CID 79163888
3,3-dimethyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-2-ol
CID 79170230
2-methyl-2-(methylamino)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-1-ol
CID 79170912

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanethioamide?
The IUPAC name of 2,2-dimethyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanethioamide (CID 79174883) is 2,2-dimethyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanethioamide is CN1C2CCC1CN(CCC(C)(C)C(N)=S)CC2.
What is the InChIKey of 2,2-dimethyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanethioamide?
The InChIKey is SFAMMLFDQMURIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-14(2,13(15)18)7-9-17-8-6-11-4-5-12(10-17)16(11)3/h11-12H,4-10H2,1-3H3,(H2,15,18).
What are the key properties of 2,2-dimethyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanethioamide?
2,2-dimethyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanethioamide has a molecular weight of 269.46 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanethioamide is sourced from PubChem (CID 79174883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).