2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide

C14H18BrFN2S2 — CID 107535507

IUPAC2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide
SMILESCC1(C)CCN(c2ccc(C(N)=S)c(Br)c2F)CCS1
InChIInChI=1S/C14H18BrFN2S2/c1-14(2)5-6-18(7-8-20-14)10-4-3-9(13(17)19)11(15)12(10)16/h3-4H,5-8H2,1-2H3,(H2,17,19)
InChIKeyHSZIFGCYVAYUFN-UHFFFAOYSA-N
MW377.35 g/mol
LogP3.94
Rot. Bonds2

About 2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide

2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide (PubChem CID 107535507) has the molecular formula C14H18BrFN2S2 and a molecular weight of 377.35 g/mol. Its IUPAC name is 2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide
PubChem CID107535507
Molecular FormulaC14H18BrFN2S2
Molecular Weight377.35 g/mol
Exact Mass376.01
IUPAC Name2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide
SMILESCC1(C)CCN(c2ccc(C(N)=S)c(Br)c2F)CCS1
InChIInChI=1S/C14H18BrFN2S2/c1-14(2)5-6-18(7-8-20-14)10-4-3-9(13(17)19)11(15)12(10)16/h3-4H,5-8H2,1-2H3,(H2,17,19)
InChIKeyHSZIFGCYVAYUFN-UHFFFAOYSA-N
XLogP3.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 53.94
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-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536062
4-(2,2-dimethylthiomorpholin-4-yl)-2,3-difluorobenzenecarbothioamide
CID 107935283
5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide
CID 107455133
2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107534771
2-bromo-4-(2,6-dimethylthiomorpholin-4-yl)-3-fluorobenzenecarbothioamide
CID 107535152
2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107535489
3-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazine-4-carbothioamide
CID 107455172
5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide
CID 107458168
5-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxybenzenecarboximidamide
CID 107455345
4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarboximidamide
CID 107455465
2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107535486
2-bromo-3-fluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 107535265

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide (CID 107535507) is 2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide is CC1(C)CCN(c2ccc(C(N)=S)c(Br)c2F)CCS1.
What is the InChIKey of 2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide?
The InChIKey is HSZIFGCYVAYUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2S2/c1-14(2)5-6-18(7-8-20-14)10-4-3-9(13(17)19)11(15)12(10)16/h3-4H,5-8H2,1-2H3,(H2,17,19).
What are the key properties of 2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide?
2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide has a molecular weight of 377.35 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107535507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).