3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarbothioamide

C15H19F2N3S — CID 81286105

IUPAC3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarbothioamide
SMILESCN1C2CCC1CN(c1c(F)cc(C(N)=S)cc1F)CC2
InChIInChI=1S/C15H19F2N3S/c1-19-10-2-3-11(19)8-20(5-4-10)14-12(16)6-9(15(18)21)7-13(14)17/h6-7,10-11H,2-5,8H2,1H3,(H2,18,21)
InChIKeyDLDXMBSHZYMPPM-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.27
Rot. Bonds2

About 3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarbothioamide

3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarbothioamide (PubChem CID 81286105) has the molecular formula C15H19F2N3S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarbothioamide
PubChem CID81286105
Molecular FormulaC15H19F2N3S
Molecular Weight311.40 g/mol
Exact Mass311.13
IUPAC Name3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarbothioamide
SMILESCN1C2CCC1CN(c1c(F)cc(C(N)=S)cc1F)CC2
InChIInChI=1S/C15H19F2N3S/c1-19-10-2-3-11(19)8-20(5-4-10)14-12(16)6-9(15(18)21)7-13(14)17/h6-7,10-11H,2-5,8H2,1H3,(H2,18,21)
InChIKeyDLDXMBSHZYMPPM-UHFFFAOYSA-N
XLogP2.27
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.27
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

3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide
CID 81285670
3,5-difluoro-4-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide
CID 103533656
3,5-difluoro-4-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
CID 103495699
3,5-difluoro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 81286345
3,5-difluoro-4-(2-methylmorpholin-4-yl)benzenecarbothioamide
CID 81286432
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,5-difluorobenzenecarbothioamide
CID 115559950
2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 107879438
3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzenecarbothioamide
CID 81286661
3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 79174621
1-(4-carbamothioyl-2,6-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318501
2-[5-fluoro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanamine
CID 79171052
3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657662

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarbothioamide?
The IUPAC name of 3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarbothioamide (CID 81286105) is 3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarbothioamide.
What is the SMILES notation for 3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarbothioamide?
The canonical SMILES for 3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarbothioamide is CN1C2CCC1CN(c1c(F)cc(C(N)=S)cc1F)CC2.
What is the InChIKey of 3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarbothioamide?
The InChIKey is DLDXMBSHZYMPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3S/c1-19-10-2-3-11(19)8-20(5-4-10)14-12(16)6-9(15(18)21)7-13(14)17/h6-7,10-11H,2-5,8H2,1H3,(H2,18,21).
What are the key properties of 3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarbothioamide?
3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarbothioamide has a molecular weight of 311.40 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarbothioamide is sourced from PubChem (CID 81286105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).