(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl N-(diaminomethylidene)carbamimidothioate

C10H13N7OS2 — CID 83083555

IUPAC(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1cc(=O)n2nc(CC)sc2n1
InChIInChI=1S/C10H13N7OS2/c1-2-6-16-17-7(18)3-5(14-10(17)20-6)4-19-9(13)15-8(11)12/h3H,2,4H2,1H3,(H5,11,12,13,15)
InChIKeyXCWCQEYMMZLJAX-UHFFFAOYSA-N
MW311.40 g/mol
LogP0.15
Rot. Bonds3

About (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl N-(diaminomethylidene)carbamimidothioate

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083555) has the molecular formula C10H13N7OS2 and a molecular weight of 311.40 g/mol. Its IUPAC name is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83083555
Molecular FormulaC10H13N7OS2
Molecular Weight311.40 g/mol
Exact Mass311.06
IUPAC Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1cc(=O)n2nc(CC)sc2n1
InChIInChI=1S/C10H13N7OS2/c1-2-6-16-17-7(18)3-5(14-10(17)20-6)4-19-9(13)15-8(11)12/h3H,2,4H2,1H3,(H5,11,12,13,15)
InChIKeyXCWCQEYMMZLJAX-UHFFFAOYSA-N
XLogP0.15
TPSA135.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl N-(diaminomethylidene)carbamimidothioate (CID 83083555) is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCc1cc(=O)n2nc(CC)sc2n1.
What is the InChIKey of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is XCWCQEYMMZLJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7OS2/c1-2-6-16-17-7(18)3-5(14-10(17)20-6)4-19-9(13)15-8(11)12/h3H,2,4H2,1H3,(H5,11,12,13,15).
What are the key properties of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl N-(diaminomethylidene)carbamimidothioate?
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 311.40 g/mol, XLogP of 0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).