N-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide

C13H25N3S — CID 113246599

IUPACN-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide
SMILESCCCCNC(=S)N1CCC2CCC(C1)N2C
InChIInChI=1S/C13H25N3S/c1-3-4-8-14-13(17)16-9-7-11-5-6-12(10-16)15(11)2/h11-12H,3-10H2,1-2H3,(H,14,17)
InChIKeyIJOCGIZWRVMJFE-UHFFFAOYSA-N
MW255.43 g/mol
LogP1.83
Rot. Bonds3

About N-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide

N-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide (PubChem CID 113246599) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is N-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide.

Molecular Properties

Compound NameN-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide
PubChem CID113246599
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC NameN-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide
SMILESCCCCNC(=S)N1CCC2CCC(C1)N2C
InChIInChI=1S/C13H25N3S/c1-3-4-8-14-13(17)16-9-7-11-5-6-12(10-16)15(11)2/h11-12H,3-10H2,1-2H3,(H,14,17)
InChIKeyIJOCGIZWRVMJFE-UHFFFAOYSA-N
XLogP1.83
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-4-propan-2-ylazepane-1-carbothioamide
CID 115627656
N-butyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide
CID 115705038
N-butylazetidine-1-carbothioamide
CID 115576699
N-butyl-4-tert-butylpiperidine-1-carbothioamide
CID 115629754
N-butyl-3-(2-hydroxyethyl)piperidine-1-carbothioamide
CID 107227314
3-methyl-N-propylpyrrolidine-1-carbothioamide
CID 115601990
N-butyl-2,6-dimethylthiomorpholine-4-carbothioamide
CID 115662362
N-pentylpyrrolidine-1-carbothioamide
CID 127515670
N-butyl-3-phenylpyrrolidine-1-carbothioamide;N-ethyl-3-phenylpyrrolidine-1-carbothioamide;3-phenyl-N-propylpyrrolidine-1-carbothioamide
CID 142310416
N-(3-methoxypropyl)-3-morpholin-4-ylpyrrolidine-1-carbothioamide
CID 115648781
N-butyl-2-methylpiperidine-1-carbothioamide
CID 19653959
(1S,6R)-N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 100859906

Frequently Asked Questions

What is the IUPAC name of N-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide?
The IUPAC name of N-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide (CID 113246599) is N-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide.
What is the SMILES notation for N-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide?
The canonical SMILES for N-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide is CCCCNC(=S)N1CCC2CCC(C1)N2C.
What is the InChIKey of N-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide?
The InChIKey is IJOCGIZWRVMJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-3-4-8-14-13(17)16-9-7-11-5-6-12(10-16)15(11)2/h11-12H,3-10H2,1-2H3,(H,14,17).
What are the key properties of N-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide?
N-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide has a molecular weight of 255.43 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide is sourced from PubChem (CID 113246599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).