2-fluoro-6-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide

C12H14FN3OS — CID 79519577

IUPAC2-fluoro-6-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1N1CCNC(=O)CC1
InChIInChI=1S/C12H14FN3OS/c13-8-2-1-3-9(11(8)12(14)18)16-6-4-10(17)15-5-7-16/h1-3H,4-7H2,(H2,14,18)(H,15,17)
InChIKeyJMYDPKIGYWKYCH-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.79
Rot. Bonds2

About 2-fluoro-6-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide

2-fluoro-6-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide (PubChem CID 79519577) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-fluoro-6-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
PubChem CID79519577
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name2-fluoro-6-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1N1CCNC(=O)CC1
InChIInChI=1S/C12H14FN3OS/c13-8-2-1-3-9(11(8)12(14)18)16-6-4-10(17)15-5-7-16/h1-3H,4-7H2,(H2,14,18)(H,15,17)
InChIKeyJMYDPKIGYWKYCH-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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Related Compounds

2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzenecarbothioamide
CID 79516301
1-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-5-one
CID 78941119
1-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,4-diazepan-5-one
CID 55133341
2-fluoro-6-(2-oxopyrrolidin-1-yl)benzenecarbothioamide
CID 43581062
6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carbothioamide
CID 64595479
4-bromo-2-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 114903189
2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide
CID 79519495
2-[1-(2-carbamothioyl-3-fluorophenyl)piperidin-4-yl]acetamide
CID 79512494
2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzenecarbothioamide
CID 79515253
2-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 79515591
1-(2-amino-5-fluorophenyl)-1,4-diazepan-5-one
CID 63003752
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide
CID 113335719

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide (CID 79519577) is 2-fluoro-6-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide is NC(=S)c1c(F)cccc1N1CCNC(=O)CC1.
What is the InChIKey of 2-fluoro-6-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
The InChIKey is JMYDPKIGYWKYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c13-8-2-1-3-9(11(8)12(14)18)16-6-4-10(17)15-5-7-16/h1-3H,4-7H2,(H2,14,18)(H,15,17).
What are the key properties of 2-fluoro-6-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
2-fluoro-6-(5-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-6-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide is sourced from PubChem (CID 79519577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).