N-[2-(4-methylsulfanylthieno[3,2-d]pyrimidin-7-yl)ethynyl]thiohydroxylamine

C9H7N3S3 — CID 130182713

IUPACN-[2-(4-methylsulfanylthieno[3,2-d]pyrimidin-7-yl)ethynyl]thiohydroxylamine
SMILESCSc1ncnc2c(C#CNS)csc12
InChIInChI=1S/C9H7N3S3/c1-14-9-8-7(10-5-11-9)6(4-15-8)2-3-12-13/h4-5,12-13H,1H3
InChIKeyWZLWITHBPVANSL-UHFFFAOYSA-N
MW253.38 g/mol
LogP2.16
Rot. Bonds1

About N-[2-(4-methylsulfanylthieno[3,2-d]pyrimidin-7-yl)ethynyl]thiohydroxylamine

N-[2-(4-methylsulfanylthieno[3,2-d]pyrimidin-7-yl)ethynyl]thiohydroxylamine (PubChem CID 130182713) has the molecular formula C9H7N3S3 and a molecular weight of 253.38 g/mol. Its IUPAC name is N-[2-(4-methylsulfanylthieno[3,2-d]pyrimidin-7-yl)ethynyl]thiohydroxylamine.

Molecular Properties

Compound NameN-[2-(4-methylsulfanylthieno[3,2-d]pyrimidin-7-yl)ethynyl]thiohydroxylamine
PubChem CID130182713
Molecular FormulaC9H7N3S3
Molecular Weight253.38 g/mol
Exact Mass252.98
IUPAC NameN-[2-(4-methylsulfanylthieno[3,2-d]pyrimidin-7-yl)ethynyl]thiohydroxylamine
SMILESCSc1ncnc2c(C#CNS)csc12
InChIInChI=1S/C9H7N3S3/c1-14-9-8-7(10-5-11-9)6(4-15-8)2-3-12-13/h4-5,12-13H,1H3
InChIKeyWZLWITHBPVANSL-UHFFFAOYSA-N
XLogP2.16
TPSA37.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfanylthieno[3,2-d]pyrimidin-7-yl)ethynyl]thiohydroxylamine?
The IUPAC name of N-[2-(4-methylsulfanylthieno[3,2-d]pyrimidin-7-yl)ethynyl]thiohydroxylamine (CID 130182713) is N-[2-(4-methylsulfanylthieno[3,2-d]pyrimidin-7-yl)ethynyl]thiohydroxylamine.
What is the SMILES notation for N-[2-(4-methylsulfanylthieno[3,2-d]pyrimidin-7-yl)ethynyl]thiohydroxylamine?
The canonical SMILES for N-[2-(4-methylsulfanylthieno[3,2-d]pyrimidin-7-yl)ethynyl]thiohydroxylamine is CSc1ncnc2c(C#CNS)csc12.
What is the InChIKey of N-[2-(4-methylsulfanylthieno[3,2-d]pyrimidin-7-yl)ethynyl]thiohydroxylamine?
The InChIKey is WZLWITHBPVANSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3S3/c1-14-9-8-7(10-5-11-9)6(4-15-8)2-3-12-13/h4-5,12-13H,1H3.
What are the key properties of N-[2-(4-methylsulfanylthieno[3,2-d]pyrimidin-7-yl)ethynyl]thiohydroxylamine?
N-[2-(4-methylsulfanylthieno[3,2-d]pyrimidin-7-yl)ethynyl]thiohydroxylamine has a molecular weight of 253.38 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfanylthieno[3,2-d]pyrimidin-7-yl)ethynyl]thiohydroxylamine is sourced from PubChem (CID 130182713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).