2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide

C16H22FN3S — CID 107879438

IUPAC2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
SMILESCN1C2CCC1CN(Cc1ccc(F)c(C(N)=S)c1)CC2
InChIInChI=1S/C16H22FN3S/c1-19-12-3-4-13(19)10-20(7-6-12)9-11-2-5-15(17)14(8-11)16(18)21/h2,5,8,12-13H,3-4,6-7,9-10H2,1H3,(H2,18,21)
InChIKeyNXDGZSXOZCQEJP-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.13
Rot. Bonds3

About 2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide

2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide (PubChem CID 107879438) has the molecular formula C16H22FN3S and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
PubChem CID107879438
Molecular FormulaC16H22FN3S
Molecular Weight307.44 g/mol
Exact Mass307.15
IUPAC Name2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
SMILESCN1C2CCC1CN(Cc1ccc(F)c(C(N)=S)c1)CC2
InChIInChI=1S/C16H22FN3S/c1-19-12-3-4-13(19)10-20(7-6-12)9-11-2-5-15(17)14(8-11)16(18)21/h2,5,8,12-13H,3-4,6-7,9-10H2,1H3,(H2,18,21)
InChIKeyNXDGZSXOZCQEJP-UHFFFAOYSA-N
XLogP2.13
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.13
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-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 79174621
2-fluoro-5-[(3-hydroxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 107879245
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
CID 107879201
2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide
CID 107879410
2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
CID 107879202
2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 114012047
[3-fluoro-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]methanamine
CID 79175481
2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 107879415
5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
CID 107879469
2-fluoro-5-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzenecarbothioamide
CID 107879493
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarboximidamide
CID 79175339
2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 107880814

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide (CID 107879438) is 2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide is CN1C2CCC1CN(Cc1ccc(F)c(C(N)=S)c1)CC2.
What is the InChIKey of 2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide?
The InChIKey is NXDGZSXOZCQEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3S/c1-19-12-3-4-13(19)10-20(7-6-12)9-11-2-5-15(17)14(8-11)16(18)21/h2,5,8,12-13H,3-4,6-7,9-10H2,1H3,(H2,18,21).
What are the key properties of 2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide?
2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide has a molecular weight of 307.44 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 107879438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).