3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide

C16H23N3S — CID 79174621

IUPAC3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
SMILESCN1C2CCC1CN(Cc1cccc(C(N)=S)c1)CC2
InChIInChI=1S/C16H23N3S/c1-18-14-5-6-15(18)11-19(8-7-14)10-12-3-2-4-13(9-12)16(17)20/h2-4,9,14-15H,5-8,10-11H2,1H3,(H2,17,20)
InChIKeyIYLCTIRKQUEXLP-UHFFFAOYSA-N
MW289.45 g/mol
LogP1.99
Rot. Bonds3

About 3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide

3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide (PubChem CID 79174621) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
PubChem CID79174621
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
SMILESCN1C2CCC1CN(Cc1cccc(C(N)=S)c1)CC2
InChIInChI=1S/C16H23N3S/c1-18-14-5-6-15(18)11-19(8-7-14)10-12-3-2-4-13(9-12)16(17)20/h2-4,9,14-15H,5-8,10-11H2,1H3,(H2,17,20)
InChIKeyIYLCTIRKQUEXLP-UHFFFAOYSA-N
XLogP1.99
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide 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-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 62941703
2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 107879438
3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 64599126
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79932866
3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 43372945
1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide
CID 24696058
3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24694260
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarboximidamide
CID 79175339
3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)benzenecarbothioamide
CID 54981209
2-[4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]propan-1-amine
CID 105347939
3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 81096786
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzohydrazide
CID 79164962

Frequently Asked Questions

What is the IUPAC name of 3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide (CID 79174621) is 3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide is CN1C2CCC1CN(Cc1cccc(C(N)=S)c1)CC2.
What is the InChIKey of 3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide?
The InChIKey is IYLCTIRKQUEXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-18-14-5-6-15(18)11-19(8-7-14)10-12-3-2-4-13(9-12)16(17)20/h2-4,9,14-15H,5-8,10-11H2,1H3,(H2,17,20).
What are the key properties of 3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide?
3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide has a molecular weight of 289.45 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 79174621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).