(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N,N-diethylcarbamodithioate

C12H15N3OS3 — CID 8891253

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C12H15N3OS3/c1-3-14(4-2)12(17)19-8-9-7-10(16)15-5-6-18-11(15)13-9/h5-7H,3-4,8H2,1-2H3
InChIKeyRGZSBORLQYUSQN-UHFFFAOYSA-N
MW313.47 g/mol
LogP2.62
Rot. Bonds4

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N,N-diethylcarbamodithioate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N,N-diethylcarbamodithioate (PubChem CID 8891253) has the molecular formula C12H15N3OS3 and a molecular weight of 313.47 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N,N-diethylcarbamodithioate
PubChem CID8891253
Molecular FormulaC12H15N3OS3
Molecular Weight313.47 g/mol
Exact Mass313.04
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C12H15N3OS3/c1-3-14(4-2)12(17)19-8-9-7-10(16)15-5-6-18-11(15)13-9/h5-7H,3-4,8H2,1-2H3
InChIKeyRGZSBORLQYUSQN-UHFFFAOYSA-N
XLogP2.62
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N,N-diethylcarbamodithioate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N,N-diethylcarbamodithioate (CID 8891253) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N,N-diethylcarbamodithioate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N,N-diethylcarbamodithioate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N,N-diethylcarbamodithioate?
The InChIKey is RGZSBORLQYUSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS3/c1-3-14(4-2)12(17)19-8-9-7-10(16)15-5-6-18-11(15)13-9/h5-7H,3-4,8H2,1-2H3.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N,N-diethylcarbamodithioate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N,N-diethylcarbamodithioate has a molecular weight of 313.47 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 8891253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).