3-bromo-4-(1,4-oxazepan-4-yl)benzenecarbothioamide

C12H15BrN2OS — CID 82805205

IUPAC3-bromo-4-(1,4-oxazepan-4-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCOCC2)c(Br)c1
InChIInChI=1S/C12H15BrN2OS/c13-10-8-9(12(14)17)2-3-11(10)15-4-1-6-16-7-5-15/h2-3,8H,1,4-7H2,(H2,14,17)
InChIKeyOMSBJVILVOJPSH-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.31
Rot. Bonds2

About 3-bromo-4-(1,4-oxazepan-4-yl)benzenecarbothioamide

3-bromo-4-(1,4-oxazepan-4-yl)benzenecarbothioamide (PubChem CID 82805205) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is 3-bromo-4-(1,4-oxazepan-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(1,4-oxazepan-4-yl)benzenecarbothioamide
PubChem CID82805205
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC Name3-bromo-4-(1,4-oxazepan-4-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCOCC2)c(Br)c1
InChIInChI=1S/C12H15BrN2OS/c13-10-8-9(12(14)17)2-3-11(10)15-4-1-6-16-7-5-15/h2-3,8H,1,4-7H2,(H2,14,17)
InChIKeyOMSBJVILVOJPSH-UHFFFAOYSA-N
XLogP2.31
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1,4-oxazepan-4-yl)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(1,4-oxazepan-4-yl)benzenecarbothioamide (CID 82805205) is 3-bromo-4-(1,4-oxazepan-4-yl)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(1,4-oxazepan-4-yl)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(1,4-oxazepan-4-yl)benzenecarbothioamide is NC(=S)c1ccc(N2CCCOCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(1,4-oxazepan-4-yl)benzenecarbothioamide?
The InChIKey is OMSBJVILVOJPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c13-10-8-9(12(14)17)2-3-11(10)15-4-1-6-16-7-5-15/h2-3,8H,1,4-7H2,(H2,14,17).
What are the key properties of 3-bromo-4-(1,4-oxazepan-4-yl)benzenecarbothioamide?
3-bromo-4-(1,4-oxazepan-4-yl)benzenecarbothioamide has a molecular weight of 315.24 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1,4-oxazepan-4-yl)benzenecarbothioamide is sourced from PubChem (CID 82805205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).