6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione

C16H16FN3O3S — CID 90630246

IUPAC6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C16H16FN3O3S/c17-11-4-2-1-3-10(11)13-5-6-20(7-8-24-13)15(22)12-9-14(21)19-16(23)18-12/h1-4,9,13H,5-8H2,(H2,18,19,21,23)
InChIKeyCJUJOLNWGFSPHV-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.52
Rot. Bonds2

About 6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione

6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 90630246) has the molecular formula C16H16FN3O3S and a molecular weight of 349.39 g/mol. Its IUPAC name is 6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione
PubChem CID90630246
Molecular FormulaC16H16FN3O3S
Molecular Weight349.39 g/mol
Exact Mass349.09
IUPAC Name6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C16H16FN3O3S/c17-11-4-2-1-3-10(11)13-5-6-20(7-8-24-13)15(22)12-9-14(21)19-16(23)18-12/h1-4,9,13H,5-8H2,(H2,18,19,21,23)
InChIKeyCJUJOLNWGFSPHV-UHFFFAOYSA-N
XLogP1.52
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one
CID 90630245
6-(7-phenyl-1,4-thiazepane-4-carbonyl)-1H-pyrimidine-2,4-dione
CID 90629483
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone
CID 90630207
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone
CID 121163652
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90630089
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one
CID 90630057
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 90630307
[4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate
CID 90630249
2,1,3-benzothiadiazol-5-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630217
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone
CID 90630265
N-(2-chloroethyl)-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide
CID 90630386
(2,4-dimethyl-1,3-thiazol-5-yl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630179

Frequently Asked Questions

What is the IUPAC name of 6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione (CID 90630246) is 6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione is O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of 6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is CJUJOLNWGFSPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3S/c17-11-4-2-1-3-10(11)13-5-6-20(7-8-24-13)15(22)12-9-14(21)19-16(23)18-12/h1-4,9,13H,5-8H2,(H2,18,19,21,23).
What are the key properties of 6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione?
6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 349.39 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 90630246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).