2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide

C13H16FN3OS — CID 107879415

IUPAC2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
SMILESCN1CCN(Cc2ccc(F)c(C(N)=S)c2)CC1=O
InChIInChI=1S/C13H16FN3OS/c1-16-4-5-17(8-12(16)18)7-9-2-3-11(14)10(6-9)13(15)19/h2-3,6H,4-5,7-8H2,1H3,(H2,15,19)
InChIKeySJLFMUDLTYZJQV-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.73
Rot. Bonds3

About 2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide

2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide (PubChem CID 107879415) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
PubChem CID107879415
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
SMILESCN1CCN(Cc2ccc(F)c(C(N)=S)c2)CC1=O
InChIInChI=1S/C13H16FN3OS/c1-16-4-5-17(8-12(16)18)7-9-2-3-11(14)10(6-9)13(15)19/h2-3,6H,4-5,7-8H2,1H3,(H2,15,19)
InChIKeySJLFMUDLTYZJQV-UHFFFAOYSA-N
XLogP0.73
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.73
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

2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 107879420
2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889140
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 64696100
2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid
CID 106699434
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
CID 107879201
2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 107879438
2-fluoro-5-[(3-oxomorpholin-4-yl)methyl]benzenecarbothioamide
CID 107879708
2-fluoro-5-[(3-hydroxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 107879245
2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 114012047
2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide
CID 107879410
4-[(4-iodophenyl)methyl]-1-methylpiperazin-2-one
CID 65490515
2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889120

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide (CID 107879415) is 2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide is CN1CCN(Cc2ccc(F)c(C(N)=S)c2)CC1=O.
What is the InChIKey of 2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is SJLFMUDLTYZJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-16-4-5-17(8-12(16)18)7-9-2-3-11(14)10(6-9)13(15)19/h2-3,6H,4-5,7-8H2,1H3,(H2,15,19).
What are the key properties of 2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide?
2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 281.36 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 107879415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).