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

C15H21N3S — CID 115667354

IUPAC9-methyl-N-phenyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide
SMILESCN1C2CCC1CN(C(=S)Nc1ccccc1)CC2
InChIInChI=1S/C15H21N3S/c1-17-13-7-8-14(17)11-18(10-9-13)15(19)16-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,16,19)
InChIKeyBWUZCRHDWXEMHI-UHFFFAOYSA-N
MW275.42 g/mol
LogP2.55
Rot. Bonds1

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

9-methyl-N-phenyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide (PubChem CID 115667354) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 9-methyl-N-phenyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide.

Molecular Properties

Compound Name9-methyl-N-phenyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide
PubChem CID115667354
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name9-methyl-N-phenyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide
SMILESCN1C2CCC1CN(C(=S)Nc1ccccc1)CC2
InChIInChI=1S/C15H21N3S/c1-17-13-7-8-14(17)11-18(10-9-13)15(19)16-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,16,19)
InChIKeyBWUZCRHDWXEMHI-UHFFFAOYSA-N
XLogP2.55
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-methyl-N-phenyl-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

3-morpholin-4-yl-N-phenylpyrrolidine-1-carbothioamide
CID 115648787
(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide
CID 785499
N-phenyl-4-propan-2-ylazepane-1-carbothioamide
CID 115627654
2-methyl-1-N,4-N-diphenylpiperazine-1,4-dicarbothioamide
CID 4085607
N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide
CID 45366687
9-methyl-N-(1-phenylpyrazol-4-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 71867133
(1S,6S)-9-methyl-N-(3-phenylcyclobutyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 129423882
2-ethyl-N-phenylmorpholine-4-carbothioamide
CID 116507471
N-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide
CID 113246599
(E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one
CID 129424094
1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide
CID 2215176
N-phenyl-4-(thian-4-yl)piperazine-1-carbothioamide
CID 100568635

Frequently Asked Questions

What is the IUPAC name of 9-methyl-N-phenyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide?
The IUPAC name of 9-methyl-N-phenyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide (CID 115667354) is 9-methyl-N-phenyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide.
What is the SMILES notation for 9-methyl-N-phenyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide?
The canonical SMILES for 9-methyl-N-phenyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide is CN1C2CCC1CN(C(=S)Nc1ccccc1)CC2.
What is the InChIKey of 9-methyl-N-phenyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide?
The InChIKey is BWUZCRHDWXEMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-17-13-7-8-14(17)11-18(10-9-13)15(19)16-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,16,19).
What are the key properties of 9-methyl-N-phenyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide?
9-methyl-N-phenyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide has a molecular weight of 275.42 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-N-phenyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide is sourced from PubChem (CID 115667354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).