2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide

C13H16FN3OS — CID 107879420

IUPAC2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cc(CN2CCCNC(=O)C2)ccc1F
InChIInChI=1S/C13H16FN3OS/c14-11-3-2-9(6-10(11)13(15)19)7-17-5-1-4-16-12(18)8-17/h2-3,6H,1,4-5,7-8H2,(H2,15,19)(H,16,18)
InChIKeyPHFKEDRHMTUASN-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.78
Rot. Bonds3

About 2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide

2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide (PubChem CID 107879420) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
PubChem CID107879420
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cc(CN2CCCNC(=O)C2)ccc1F
InChIInChI=1S/C13H16FN3OS/c14-11-3-2-9(6-10(11)13(15)19)7-17-5-1-4-16-12(18)8-17/h2-3,6H,1,4-5,7-8H2,(H2,15,19)(H,16,18)
InChIKeyPHFKEDRHMTUASN-UHFFFAOYSA-N
XLogP0.78
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.78
H-Bond Donors ≤ 52
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-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 107879415
4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one
CID 65361334
4-[(3-amino-4-hydroxyphenyl)methyl]-1,4-diazepan-2-one
CID 65361460
2-fluoro-5-[(3-hydroxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 107879245
4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one
CID 65361416
2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
CID 107879202
2-fluoro-4-(3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 113295932
2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide
CID 107879410
3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102666281
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
CID 107879201
2-(3-oxo-1,4-diazepan-1-yl)ethanethioamide
CID 65361002
2-fluoro-5-[(3-oxomorpholin-4-yl)methyl]benzenecarbothioamide
CID 107879708

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide (CID 107879420) is 2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide is NC(=S)c1cc(CN2CCCNC(=O)C2)ccc1F.
What is the InChIKey of 2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
The InChIKey is PHFKEDRHMTUASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c14-11-3-2-9(6-10(11)13(15)19)7-17-5-1-4-16-12(18)8-17/h2-3,6H,1,4-5,7-8H2,(H2,15,19)(H,16,18).
What are the key properties of 2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide has a molecular weight of 281.36 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 107879420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).