2,3-difluoro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide

C13H16F2N2OS — CID 107934932

IUPAC2,3-difluoro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide
SMILESCC1CN(c2ccc(C(N)=S)c(F)c2F)CCCO1
InChIInChI=1S/C13H16F2N2OS/c1-8-7-17(5-2-6-18-8)10-4-3-9(13(16)19)11(14)12(10)15/h3-4,8H,2,5-7H2,1H3,(H2,16,19)
InChIKeyQYHHYZMCGPTRNF-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.21
Rot. Bonds2

About 2,3-difluoro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide

2,3-difluoro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide (PubChem CID 107934932) has the molecular formula C13H16F2N2OS and a molecular weight of 286.35 g/mol. Its IUPAC name is 2,3-difluoro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide
PubChem CID107934932
Molecular FormulaC13H16F2N2OS
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2,3-difluoro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide
SMILESCC1CN(c2ccc(C(N)=S)c(F)c2F)CCCO1
InChIInChI=1S/C13H16F2N2OS/c1-8-7-17(5-2-6-18-8)10-4-3-9(13(16)19)11(14)12(10)15/h3-4,8H,2,5-7H2,1H3,(H2,16,19)
InChIKeyQYHHYZMCGPTRNF-UHFFFAOYSA-N
XLogP2.21
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.21
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

2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
CID 114017796
3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide
CID 63088961
2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 107934638
2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide
CID 107935325
4-(3-tert-butylpyrrolidin-1-yl)-2,3-difluorobenzenecarbothioamide
CID 107935234
2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107935037
[3-fluoro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol
CID 62972334
2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 107934597
(1R)-1-[5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol
CID 63371801
3,5-difluoro-4-(2-methylmorpholin-4-yl)benzenecarbothioamide
CID 81286432
5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline
CID 62987436
[3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol
CID 81151147

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide (CID 107934932) is 2,3-difluoro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide is CC1CN(c2ccc(C(N)=S)c(F)c2F)CCCO1.
What is the InChIKey of 2,3-difluoro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide?
The InChIKey is QYHHYZMCGPTRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2OS/c1-8-7-17(5-2-6-18-8)10-4-3-9(13(16)19)11(14)12(10)15/h3-4,8H,2,5-7H2,1H3,(H2,16,19).
What are the key properties of 2,3-difluoro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide?
2,3-difluoro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide has a molecular weight of 286.35 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide is sourced from PubChem (CID 107934932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).