2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide

C13H15BrFN3OS — CID 107535468

IUPAC2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
SMILESCN1CCCN(c2ccc(C(N)=S)c(Br)c2F)CC1=O
InChIInChI=1S/C13H15BrFN3OS/c1-17-5-2-6-18(7-10(17)19)9-4-3-8(13(16)20)11(14)12(9)15/h3-4H,2,5-7H2,1H3,(H2,16,20)
InChIKeyDHOANCBVQZLACC-UHFFFAOYSA-N
MW360.25 g/mol
LogP1.89
Rot. Bonds2

About 2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide

2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide (PubChem CID 107535468) has the molecular formula C13H15BrFN3OS and a molecular weight of 360.25 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
PubChem CID107535468
Molecular FormulaC13H15BrFN3OS
Molecular Weight360.25 g/mol
Exact Mass359.01
IUPAC Name2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
SMILESCN1CCCN(c2ccc(C(N)=S)c(Br)c2F)CC1=O
InChIInChI=1S/C13H15BrFN3OS/c1-17-5-2-6-18(7-10(17)19)9-4-3-8(13(16)20)11(14)12(9)15/h3-4H,2,5-7H2,1H3,(H2,16,20)
InChIKeyDHOANCBVQZLACC-UHFFFAOYSA-N
XLogP1.89
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 51.89
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 2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide (CID 107535468) is 2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide is CN1CCCN(c2ccc(C(N)=S)c(Br)c2F)CC1=O.
What is the InChIKey of 2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
The InChIKey is DHOANCBVQZLACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3OS/c1-17-5-2-6-18(7-10(17)19)9-4-3-8(13(16)20)11(14)12(9)15/h3-4H,2,5-7H2,1H3,(H2,16,20).
What are the key properties of 2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide has a molecular weight of 360.25 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide is sourced from PubChem (CID 107535468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).