2-butylsulfanyl-7-hydroxy-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C12H17N3O2S2 — CID 136700212

IUPAC2-butylsulfanyl-7-hydroxy-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCSc1nn2c(=O)c(C(C)C)c(O)nc2s1
InChIInChI=1S/C12H17N3O2S2/c1-4-5-6-18-12-14-15-10(17)8(7(2)3)9(16)13-11(15)19-12/h7,16H,4-6H2,1-3H3
InChIKeyMPZYGCIXHZAHAG-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.87
Rot. Bonds5

About 2-butylsulfanyl-7-hydroxy-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-butylsulfanyl-7-hydroxy-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 136700212) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-butylsulfanyl-7-hydroxy-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-butylsulfanyl-7-hydroxy-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID136700212
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Name2-butylsulfanyl-7-hydroxy-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCSc1nn2c(=O)c(C(C)C)c(O)nc2s1
InChIInChI=1S/C12H17N3O2S2/c1-4-5-6-18-12-14-15-10(17)8(7(2)3)9(16)13-11(15)19-12/h7,16H,4-6H2,1-3H3
InChIKeyMPZYGCIXHZAHAG-UHFFFAOYSA-N
XLogP2.87
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-7-hydroxy-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-butylsulfanyl-7-hydroxy-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 136700212) is 2-butylsulfanyl-7-hydroxy-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-butylsulfanyl-7-hydroxy-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-butylsulfanyl-7-hydroxy-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCCSc1nn2c(=O)c(C(C)C)c(O)nc2s1.
What is the InChIKey of 2-butylsulfanyl-7-hydroxy-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is MPZYGCIXHZAHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c1-4-5-6-18-12-14-15-10(17)8(7(2)3)9(16)13-11(15)19-12/h7,16H,4-6H2,1-3H3.
What are the key properties of 2-butylsulfanyl-7-hydroxy-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-butylsulfanyl-7-hydroxy-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 299.42 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-7-hydroxy-6-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 136700212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).