5-fluoro-2-[(2-oxoazepan-1-yl)methyl]benzenecarbothioamide

C14H17FN2OS — CID 63293154

IUPAC5-fluoro-2-[(2-oxoazepan-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1CN1CCCCCC1=O
InChIInChI=1S/C14H17FN2OS/c15-11-6-5-10(12(8-11)14(16)19)9-17-7-3-1-2-4-13(17)18/h5-6,8H,1-4,7,9H2,(H2,16,19)
InChIKeyCDNKQGZTUGQFPV-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.36
Rot. Bonds3

About 5-fluoro-2-[(2-oxoazepan-1-yl)methyl]benzenecarbothioamide

5-fluoro-2-[(2-oxoazepan-1-yl)methyl]benzenecarbothioamide (PubChem CID 63293154) has the molecular formula C14H17FN2OS and a molecular weight of 280.37 g/mol. Its IUPAC name is 5-fluoro-2-[(2-oxoazepan-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-[(2-oxoazepan-1-yl)methyl]benzenecarbothioamide
PubChem CID63293154
Molecular FormulaC14H17FN2OS
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC Name5-fluoro-2-[(2-oxoazepan-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1CN1CCCCCC1=O
InChIInChI=1S/C14H17FN2OS/c15-11-6-5-10(12(8-11)14(16)19)9-17-7-3-1-2-4-13(17)18/h5-6,8H,1-4,7,9H2,(H2,16,19)
InChIKeyCDNKQGZTUGQFPV-UHFFFAOYSA-N
XLogP2.36
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-amino-4-fluorophenyl)methyl]azepan-2-one
CID 64769011
1-[[2-(aminomethyl)-4-fluorophenyl]methyl]azocan-2-one
CID 55173087
3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide
CID 28824703
5-fluoro-2-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzenecarbothioamide
CID 63293157
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-fluorobenzenecarbothioamide
CID 63293058
1-[(2-amino-4-fluorophenyl)methyl]pyrrolidin-2-one
CID 64770768
1-[(4-fluorophenyl)methyl]azepan-2-one
CID 154273809
2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-fluorobenzenecarbothioamide
CID 114513568
5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide
CID 63292624
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide
CID 63293024
2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63292628
3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
CID 24702058

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2-oxoazepan-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-[(2-oxoazepan-1-yl)methyl]benzenecarbothioamide (CID 63293154) is 5-fluoro-2-[(2-oxoazepan-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-[(2-oxoazepan-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-[(2-oxoazepan-1-yl)methyl]benzenecarbothioamide is NC(=S)c1cc(F)ccc1CN1CCCCCC1=O.
What is the InChIKey of 5-fluoro-2-[(2-oxoazepan-1-yl)methyl]benzenecarbothioamide?
The InChIKey is CDNKQGZTUGQFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2OS/c15-11-6-5-10(12(8-11)14(16)19)9-17-7-3-1-2-4-13(17)18/h5-6,8H,1-4,7,9H2,(H2,16,19).
What are the key properties of 5-fluoro-2-[(2-oxoazepan-1-yl)methyl]benzenecarbothioamide?
5-fluoro-2-[(2-oxoazepan-1-yl)methyl]benzenecarbothioamide has a molecular weight of 280.37 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2-oxoazepan-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 63293154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).