2-amino-3-butyl-5,6-dihydro-1,3-thiazin-3-ium-4-one

C8H15N2OS+ — CID 23269097

IUPAC2-amino-3-butyl-5,6-dihydro-1,3-thiazin-3-ium-4-one
SMILESCCCC[N+]1=C(N)SCCC1=O
InChIInChI=1S/C8H14N2OS/c1-2-3-5-10-7(11)4-6-12-8(10)9/h9H,2-6H2,1H3/p+1
InChIKeyCTVSULXZMSPAHL-UHFFFAOYSA-O
MW187.29 g/mol
LogP0.78
Rot. Bonds3

About 2-amino-3-butyl-5,6-dihydro-1,3-thiazin-3-ium-4-one

2-amino-3-butyl-5,6-dihydro-1,3-thiazin-3-ium-4-one (PubChem CID 23269097) has the molecular formula C8H15N2OS+ and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-amino-3-butyl-5,6-dihydro-1,3-thiazin-3-ium-4-one.

Molecular Properties

Compound Name2-amino-3-butyl-5,6-dihydro-1,3-thiazin-3-ium-4-one
PubChem CID23269097
Molecular FormulaC8H15N2OS+
Molecular Weight187.29 g/mol
Exact Mass187.09
IUPAC Name2-amino-3-butyl-5,6-dihydro-1,3-thiazin-3-ium-4-one
SMILESCCCC[N+]1=C(N)SCCC1=O
InChIInChI=1S/C8H14N2OS/c1-2-3-5-10-7(11)4-6-12-8(10)9/h9H,2-6H2,1H3/p+1
InChIKeyCTVSULXZMSPAHL-UHFFFAOYSA-O
XLogP0.78
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-3-methyl-5,6-dihydro-1,3-thiazin-3-ium-4-one
CID 23268915
[4-(Diethylamino)-4-oxobutyl] carbamimidothioate
CID 65211860
[2-(dibutylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83083003
[4-(diethylamino)-4-oxobutyl] N-(diaminomethylidene)carbamimidothioate
CID 83083053
[1-(diethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate
CID 83083155

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-butyl-5,6-dihydro-1,3-thiazin-3-ium-4-one?
The IUPAC name of 2-amino-3-butyl-5,6-dihydro-1,3-thiazin-3-ium-4-one (CID 23269097) is 2-amino-3-butyl-5,6-dihydro-1,3-thiazin-3-ium-4-one.
What is the SMILES notation for 2-amino-3-butyl-5,6-dihydro-1,3-thiazin-3-ium-4-one?
The canonical SMILES for 2-amino-3-butyl-5,6-dihydro-1,3-thiazin-3-ium-4-one is CCCC[N+]1=C(N)SCCC1=O.
What is the InChIKey of 2-amino-3-butyl-5,6-dihydro-1,3-thiazin-3-ium-4-one?
The InChIKey is CTVSULXZMSPAHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N2OS/c1-2-3-5-10-7(11)4-6-12-8(10)9/h9H,2-6H2,1H3/p+1.
What are the key properties of 2-amino-3-butyl-5,6-dihydro-1,3-thiazin-3-ium-4-one?
2-amino-3-butyl-5,6-dihydro-1,3-thiazin-3-ium-4-one has a molecular weight of 187.29 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-butyl-5,6-dihydro-1,3-thiazin-3-ium-4-one is sourced from PubChem (CID 23269097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).