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

C12H14FN3OS — CID 113295932

IUPAC2-fluoro-4-(3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCNC(=O)C2)cc1F
InChIInChI=1S/C12H14FN3OS/c13-10-6-8(2-3-9(10)12(14)18)16-5-1-4-15-11(17)7-16/h2-3,6H,1,4-5,7H2,(H2,14,18)(H,15,17)
InChIKeyZHHARUZPFWPIHC-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.79
Rot. Bonds2

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

2-fluoro-4-(3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide (PubChem CID 113295932) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-fluoro-4-(3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-(3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
PubChem CID113295932
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name2-fluoro-4-(3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCNC(=O)C2)cc1F
InChIInChI=1S/C12H14FN3OS/c13-10-6-8(2-3-9(10)12(14)18)16-5-1-4-15-11(17)7-16/h2-3,6H,1,4-5,7H2,(H2,14,18)(H,15,17)
InChIKeyZHHARUZPFWPIHC-UHFFFAOYSA-N
XLogP0.79
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.79
H-Bond Donors ≤ 52
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-fluoro-4-(3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-(3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide (CID 113295932) is 2-fluoro-4-(3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-(3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-(3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide is NC(=S)c1ccc(N2CCCNC(=O)C2)cc1F.
What is the InChIKey of 2-fluoro-4-(3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
The InChIKey is ZHHARUZPFWPIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c13-10-6-8(2-3-9(10)12(14)18)16-5-1-4-15-11(17)7-16/h2-3,6H,1,4-5,7H2,(H2,14,18)(H,15,17).
What are the key properties of 2-fluoro-4-(3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
2-fluoro-4-(3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide has a molecular weight of 267.33 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide is sourced from PubChem (CID 113295932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).