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

C8H10N2OS — CID 20768868

IUPAC6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-4-one
SMILESO=c1ccnc2n1CCCCS2
InChIInChI=1S/C8H10N2OS/c11-7-3-4-9-8-10(7)5-1-2-6-12-8/h3-4H,1-2,5-6H2
InChIKeyQSRYTJDQTBCGLD-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.13
Rot. Bonds

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

6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-4-one (PubChem CID 20768868) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-4-one.

Molecular Properties

Compound Name6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-4-one
PubChem CID20768868
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-4-one
SMILESO=c1ccnc2n1CCCCS2
InChIInChI=1S/C8H10N2OS/c11-7-3-4-9-8-10(7)5-1-2-6-12-8/h3-4H,1-2,5-6H2
InChIKeyQSRYTJDQTBCGLD-UHFFFAOYSA-N
XLogP1.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-Dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 15092584
3-Ethyl-2-(ethylsulfanyl)pyrimidin-4(3H)-one
CID 12808415
3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one;ethane
CID 143162628
2-[[2-(Hexahydro-1H-azepin-1-yl)-2-oxoethyl]thio]-4(3H)-pyrimidinone
CID 9144082
3-(3-Methylsulfanylpropyl)pyrimidin-4-one
CID 115696894
3-(3-Ethylsulfanylpropyl)pyrimidin-4-one
CID 115696908

Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-4-one?
The IUPAC name of 6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-4-one (CID 20768868) is 6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-4-one.
What is the SMILES notation for 6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-4-one?
The canonical SMILES for 6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-4-one is O=c1ccnc2n1CCCCS2.
What is the InChIKey of 6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-4-one?
The InChIKey is QSRYTJDQTBCGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c11-7-3-4-9-8-10(7)5-1-2-6-12-8/h3-4H,1-2,5-6H2.
What are the key properties of 6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-4-one?
6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-4-one has a molecular weight of 182.25 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepin-4-one is sourced from PubChem (CID 20768868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).