N-(1,1-dioxothiolan-3-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide

C11H12F3N3O4S2 — CID 146025453

IUPACN-(1,1-dioxothiolan-3-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H12F3N3O4S2/c12-11(13,14)7-3-8(18)17-10(16-7)22-4-9(19)15-6-1-2-23(20,21)5-6/h3,6H,1-2,4-5H2,(H,15,19)(H,16,17,18)
InChIKeyXBDAIGAGEHSHGP-UHFFFAOYSA-N
MW371.36 g/mol
LogP0.18
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-(1,1-dioxothiolan-3-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 146025453) has the molecular formula C11H12F3N3O4S2 and a molecular weight of 371.36 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID146025453
Molecular FormulaC11H12F3N3O4S2
Molecular Weight371.36 g/mol
Exact Mass371.02
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H12F3N3O4S2/c12-11(13,14)7-3-8(18)17-10(16-7)22-4-9(19)15-6-1-2-23(20,21)5-6/h3,6H,1-2,4-5H2,(H,15,19)(H,16,17,18)
InChIKeyXBDAIGAGEHSHGP-UHFFFAOYSA-N
XLogP0.18
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 146025453) is N-(1,1-dioxothiolan-3-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is XBDAIGAGEHSHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O4S2/c12-11(13,14)7-3-8(18)17-10(16-7)22-4-9(19)15-6-1-2-23(20,21)5-6/h3,6H,1-2,4-5H2,(H,15,19)(H,16,17,18).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 371.36 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 146025453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).