1-(difluoromethyl)-5,6-dimethyl-3-phenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-4-one

C15H12F2N2OS2 — CID 2393063

IUPAC1-(difluoromethyl)-5,6-dimethyl-3-phenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2c(c1C)c(=O)n(-c1ccccc1)c(=S)n2C(F)F
InChIInChI=1S/C15H12F2N2OS2/c1-8-9(2)22-13-11(8)12(20)18(10-6-4-3-5-7-10)15(21)19(13)14(16)17/h3-7,14H,1-2H3
InChIKeyNCBWLAXTDHAUAX-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.60
Rot. Bonds2

About 1-(difluoromethyl)-5,6-dimethyl-3-phenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-4-one

1-(difluoromethyl)-5,6-dimethyl-3-phenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-4-one (PubChem CID 2393063) has the molecular formula C15H12F2N2OS2 and a molecular weight of 338.40 g/mol. Its IUPAC name is 1-(difluoromethyl)-5,6-dimethyl-3-phenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(difluoromethyl)-5,6-dimethyl-3-phenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-4-one
PubChem CID2393063
Molecular FormulaC15H12F2N2OS2
Molecular Weight338.40 g/mol
Exact Mass338.04
IUPAC Name1-(difluoromethyl)-5,6-dimethyl-3-phenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2c(c1C)c(=O)n(-c1ccccc1)c(=S)n2C(F)F
InChIInChI=1S/C15H12F2N2OS2/c1-8-9(2)22-13-11(8)12(20)18(10-6-4-3-5-7-10)15(21)19(13)14(16)17/h3-7,14H,1-2H3
InChIKeyNCBWLAXTDHAUAX-UHFFFAOYSA-N
XLogP4.60
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-5,6-dimethyl-3-phenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-(difluoromethyl)-5,6-dimethyl-3-phenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-4-one (CID 2393063) is 1-(difluoromethyl)-5,6-dimethyl-3-phenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-(difluoromethyl)-5,6-dimethyl-3-phenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-(difluoromethyl)-5,6-dimethyl-3-phenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-4-one is Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c(=S)n2C(F)F.
What is the InChIKey of 1-(difluoromethyl)-5,6-dimethyl-3-phenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-4-one?
The InChIKey is NCBWLAXTDHAUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2OS2/c1-8-9(2)22-13-11(8)12(20)18(10-6-4-3-5-7-10)15(21)19(13)14(16)17/h3-7,14H,1-2H3.
What are the key properties of 1-(difluoromethyl)-5,6-dimethyl-3-phenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-4-one?
1-(difluoromethyl)-5,6-dimethyl-3-phenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-4-one has a molecular weight of 338.40 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-5,6-dimethyl-3-phenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2393063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).