6-(7-phenyl-1,4-thiazepane-4-carbonyl)-1H-pyrimidine-2,4-dione

C16H17N3O3S — CID 90629483

IUPAC6-(7-phenyl-1,4-thiazepane-4-carbonyl)-1H-pyrimidine-2,4-dione
SMILESO=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C16H17N3O3S/c20-14-10-12(17-16(22)18-14)15(21)19-7-6-13(23-9-8-19)11-4-2-1-3-5-11/h1-5,10,13H,6-9H2,(H2,17,18,20,22)
InChIKeySCADMOZBHFYSBD-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.38
Rot. Bonds2

About 6-(7-phenyl-1,4-thiazepane-4-carbonyl)-1H-pyrimidine-2,4-dione

6-(7-phenyl-1,4-thiazepane-4-carbonyl)-1H-pyrimidine-2,4-dione (PubChem CID 90629483) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 6-(7-phenyl-1,4-thiazepane-4-carbonyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(7-phenyl-1,4-thiazepane-4-carbonyl)-1H-pyrimidine-2,4-dione
PubChem CID90629483
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name6-(7-phenyl-1,4-thiazepane-4-carbonyl)-1H-pyrimidine-2,4-dione
SMILESO=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C16H17N3O3S/c20-14-10-12(17-16(22)18-14)15(21)19-7-6-13(23-9-8-19)11-4-2-1-3-5-11/h1-5,10,13H,6-9H2,(H2,17,18,20,22)
InChIKeySCADMOZBHFYSBD-UHFFFAOYSA-N
XLogP1.38
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione
CID 90630246
(2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903831
(4-bromothiophen-2-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99884159
1-benzothiophen-2-yl-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99884152
(5-bromo-2-chlorophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121163479
2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 72720368
1H-indol-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 73169009
4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one
CID 90630245
2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 90629357
1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903782
6-[4-(1-hydroxyethyl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 106837060
1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione
CID 124670829

Frequently Asked Questions

What is the IUPAC name of 6-(7-phenyl-1,4-thiazepane-4-carbonyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(7-phenyl-1,4-thiazepane-4-carbonyl)-1H-pyrimidine-2,4-dione (CID 90629483) is 6-(7-phenyl-1,4-thiazepane-4-carbonyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(7-phenyl-1,4-thiazepane-4-carbonyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(7-phenyl-1,4-thiazepane-4-carbonyl)-1H-pyrimidine-2,4-dione is O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCSC(c2ccccc2)CC1.
What is the InChIKey of 6-(7-phenyl-1,4-thiazepane-4-carbonyl)-1H-pyrimidine-2,4-dione?
The InChIKey is SCADMOZBHFYSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-14-10-12(17-16(22)18-14)15(21)19-7-6-13(23-9-8-19)11-4-2-1-3-5-11/h1-5,10,13H,6-9H2,(H2,17,18,20,22).
What are the key properties of 6-(7-phenyl-1,4-thiazepane-4-carbonyl)-1H-pyrimidine-2,4-dione?
6-(7-phenyl-1,4-thiazepane-4-carbonyl)-1H-pyrimidine-2,4-dione has a molecular weight of 331.40 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-phenyl-1,4-thiazepane-4-carbonyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 90629483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).