8-ethyl-3-(iodomethyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-5-amine

C10H15IN3S+ — CID 4237941

IUPAC8-ethyl-3-(iodomethyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-5-amine
SMILESCCc1c(C)nc(N)[n+]2c1SCC2CI
InChIInChI=1S/C10H14IN3S/c1-3-8-6(2)13-10(12)14-7(4-11)5-15-9(8)14/h7,12H,3-5H2,1-2H3/p+1
InChIKeyNSMQLXJZSIAWNS-UHFFFAOYSA-O
MW336.22 g/mol
LogP1.90
Rot. Bonds2

About 8-ethyl-3-(iodomethyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-5-amine

8-ethyl-3-(iodomethyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-5-amine (PubChem CID 4237941) has the molecular formula C10H15IN3S+ and a molecular weight of 336.22 g/mol. Its IUPAC name is 8-ethyl-3-(iodomethyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-5-amine.

Molecular Properties

Compound Name8-ethyl-3-(iodomethyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-5-amine
PubChem CID4237941
Molecular FormulaC10H15IN3S+
Molecular Weight336.22 g/mol
Exact Mass336.00
IUPAC Name8-ethyl-3-(iodomethyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-5-amine
SMILESCCc1c(C)nc(N)[n+]2c1SCC2CI
InChIInChI=1S/C10H14IN3S/c1-3-8-6(2)13-10(12)14-7(4-11)5-15-9(8)14/h7,12H,3-5H2,1-2H3/p+1
InChIKeyNSMQLXJZSIAWNS-UHFFFAOYSA-O
XLogP1.90
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-3-(iodomethyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-5-amine?
The IUPAC name of 8-ethyl-3-(iodomethyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-5-amine (CID 4237941) is 8-ethyl-3-(iodomethyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-5-amine.
What is the SMILES notation for 8-ethyl-3-(iodomethyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-5-amine?
The canonical SMILES for 8-ethyl-3-(iodomethyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-5-amine is CCc1c(C)nc(N)[n+]2c1SCC2CI.
What is the InChIKey of 8-ethyl-3-(iodomethyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-5-amine?
The InChIKey is NSMQLXJZSIAWNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14IN3S/c1-3-8-6(2)13-10(12)14-7(4-11)5-15-9(8)14/h7,12H,3-5H2,1-2H3/p+1.
What are the key properties of 8-ethyl-3-(iodomethyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-5-amine?
8-ethyl-3-(iodomethyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-5-amine has a molecular weight of 336.22 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-3-(iodomethyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-5-amine is sourced from PubChem (CID 4237941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).