3-methyl-4-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-2-one

C10H11F3N2OS — CID 59283973

IUPAC3-methyl-4-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-2-one
SMILESCc1c(C(F)(F)F)n2c(nc1=O)SCCCC2
InChIInChI=1S/C10H11F3N2OS/c1-6-7(10(11,12)13)15-4-2-3-5-17-9(15)14-8(6)16/h2-5H2,1H3
InChIKeySXQSIWGBRQTDOI-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.46
Rot. Bonds

About 3-methyl-4-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-2-one

3-methyl-4-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-2-one (PubChem CID 59283973) has the molecular formula C10H11F3N2OS and a molecular weight of 264.27 g/mol. Its IUPAC name is 3-methyl-4-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-2-one.

Molecular Properties

Compound Name3-methyl-4-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-2-one
PubChem CID59283973
Molecular FormulaC10H11F3N2OS
Molecular Weight264.27 g/mol
Exact Mass264.05
IUPAC Name3-methyl-4-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-2-one
SMILESCc1c(C(F)(F)F)n2c(nc1=O)SCCCC2
InChIInChI=1S/C10H11F3N2OS/c1-6-7(10(11,12)13)15-4-2-3-5-17-9(15)14-8(6)16/h2-5H2,1H3
InChIKeySXQSIWGBRQTDOI-UHFFFAOYSA-N
XLogP2.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-2-one?
The IUPAC name of 3-methyl-4-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-2-one (CID 59283973) is 3-methyl-4-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-2-one.
What is the SMILES notation for 3-methyl-4-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-2-one?
The canonical SMILES for 3-methyl-4-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-2-one is Cc1c(C(F)(F)F)n2c(nc1=O)SCCCC2.
What is the InChIKey of 3-methyl-4-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-2-one?
The InChIKey is SXQSIWGBRQTDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2OS/c1-6-7(10(11,12)13)15-4-2-3-5-17-9(15)14-8(6)16/h2-5H2,1H3.
What are the key properties of 3-methyl-4-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-2-one?
3-methyl-4-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-2-one has a molecular weight of 264.27 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-2-one is sourced from PubChem (CID 59283973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).