7-(3-aminobutylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C11H15N3OS2 — CID 66232840

IUPAC7-(3-aminobutylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC(N)CCSCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C11H15N3OS2/c1-8(12)2-4-16-7-9-6-10(15)14-3-5-17-11(14)13-9/h3,5-6,8H,2,4,7,12H2,1H3
InChIKeyAWOJCZDWJXVPGF-UHFFFAOYSA-N
MW269.39 g/mol
LogP1.73
Rot. Bonds5

About 7-(3-aminobutylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-(3-aminobutylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 66232840) has the molecular formula C11H15N3OS2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 7-(3-aminobutylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-(3-aminobutylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID66232840
Molecular FormulaC11H15N3OS2
Molecular Weight269.39 g/mol
Exact Mass269.07
IUPAC Name7-(3-aminobutylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC(N)CCSCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C11H15N3OS2/c1-8(12)2-4-16-7-9-6-10(15)14-3-5-17-11(14)13-9/h3,5-6,8H,2,4,7,12H2,1H3
InChIKeyAWOJCZDWJXVPGF-UHFFFAOYSA-N
XLogP1.73
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47359347
N-(1-aminopropan-2-yl)-N-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 119582961
7-(but-2-ynylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 86794266
N-ethyl-N-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 134063399
3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
CID 66137594
(2R)-2-amino-3-methyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
CID 106442693
(2S)-2-[[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 120614967
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-methylcarbamimidothioate
CID 8776315
7-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2603806
2-[ethyl-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]acetic acid
CID 119206174
1-cyclohexylethyl 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate
CID 91641820
7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 114419977

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminobutylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-(3-aminobutylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 66232840) is 7-(3-aminobutylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-(3-aminobutylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-(3-aminobutylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CC(N)CCSCc1cc(=O)n2ccsc2n1.
What is the InChIKey of 7-(3-aminobutylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is AWOJCZDWJXVPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS2/c1-8(12)2-4-16-7-9-6-10(15)14-3-5-17-11(14)13-9/h3,5-6,8H,2,4,7,12H2,1H3.
What are the key properties of 7-(3-aminobutylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-(3-aminobutylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 269.39 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminobutylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 66232840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).