3-(3-methoxypropyl)-2-(1-methylimidazol-2-yl)-1,3-thiazinan-4-one

C12H19N3O2S — CID 3716074

IUPAC3-(3-methoxypropyl)-2-(1-methylimidazol-2-yl)-1,3-thiazinan-4-one
SMILESCOCCCN1C(=O)CCSC1c1nccn1C
InChIInChI=1S/C12H19N3O2S/c1-14-7-5-13-11(14)12-15(6-3-8-17-2)10(16)4-9-18-12/h5,7,12H,3-4,6,8-9H2,1-2H3
InChIKeyXPCWLHPWJOMURM-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.42
Rot. Bonds5

About 3-(3-methoxypropyl)-2-(1-methylimidazol-2-yl)-1,3-thiazinan-4-one

3-(3-methoxypropyl)-2-(1-methylimidazol-2-yl)-1,3-thiazinan-4-one (PubChem CID 3716074) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-2-(1-methylimidazol-2-yl)-1,3-thiazinan-4-one.

Molecular Properties

Compound Name3-(3-methoxypropyl)-2-(1-methylimidazol-2-yl)-1,3-thiazinan-4-one
PubChem CID3716074
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name3-(3-methoxypropyl)-2-(1-methylimidazol-2-yl)-1,3-thiazinan-4-one
SMILESCOCCCN1C(=O)CCSC1c1nccn1C
InChIInChI=1S/C12H19N3O2S/c1-14-7-5-13-11(14)12-15(6-3-8-17-2)10(16)4-9-18-12/h5,7,12H,3-4,6,8-9H2,1-2H3
InChIKeyXPCWLHPWJOMURM-UHFFFAOYSA-N
XLogP1.42
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-2-(1-methylimidazol-2-yl)-1,3-thiazinan-4-one?
The IUPAC name of 3-(3-methoxypropyl)-2-(1-methylimidazol-2-yl)-1,3-thiazinan-4-one (CID 3716074) is 3-(3-methoxypropyl)-2-(1-methylimidazol-2-yl)-1,3-thiazinan-4-one.
What is the SMILES notation for 3-(3-methoxypropyl)-2-(1-methylimidazol-2-yl)-1,3-thiazinan-4-one?
The canonical SMILES for 3-(3-methoxypropyl)-2-(1-methylimidazol-2-yl)-1,3-thiazinan-4-one is COCCCN1C(=O)CCSC1c1nccn1C.
What is the InChIKey of 3-(3-methoxypropyl)-2-(1-methylimidazol-2-yl)-1,3-thiazinan-4-one?
The InChIKey is XPCWLHPWJOMURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-14-7-5-13-11(14)12-15(6-3-8-17-2)10(16)4-9-18-12/h5,7,12H,3-4,6,8-9H2,1-2H3.
What are the key properties of 3-(3-methoxypropyl)-2-(1-methylimidazol-2-yl)-1,3-thiazinan-4-one?
3-(3-methoxypropyl)-2-(1-methylimidazol-2-yl)-1,3-thiazinan-4-one has a molecular weight of 269.37 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-2-(1-methylimidazol-2-yl)-1,3-thiazinan-4-one is sourced from PubChem (CID 3716074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).