[5,6-dimethyl-2-(2-methylsulfonylethylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]hydrazine

C12H18N4O2S3 — CID 63659781

IUPAC[5,6-dimethyl-2-(2-methylsulfonylethylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]hydrazine
SMILESCc1sc2nc(CSCCS(C)(=O)=O)nc(NN)c2c1C
InChIInChI=1S/C12H18N4O2S3/c1-7-8(2)20-12-10(7)11(16-13)14-9(15-12)6-19-4-5-21(3,17)18/h4-6,13H2,1-3H3,(H,14,15,16)
InChIKeyMLSPTPSELDHRFJ-UHFFFAOYSA-N
MW346.50 g/mol
LogP1.87
Rot. Bonds6

About [5,6-dimethyl-2-(2-methylsulfonylethylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]hydrazine

[5,6-dimethyl-2-(2-methylsulfonylethylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]hydrazine (PubChem CID 63659781) has the molecular formula C12H18N4O2S3 and a molecular weight of 346.50 g/mol. Its IUPAC name is [5,6-dimethyl-2-(2-methylsulfonylethylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]hydrazine.

Molecular Properties

Compound Name[5,6-dimethyl-2-(2-methylsulfonylethylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]hydrazine
PubChem CID63659781
Molecular FormulaC12H18N4O2S3
Molecular Weight346.50 g/mol
Exact Mass346.06
IUPAC Name[5,6-dimethyl-2-(2-methylsulfonylethylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]hydrazine
SMILESCc1sc2nc(CSCCS(C)(=O)=O)nc(NN)c2c1C
InChIInChI=1S/C12H18N4O2S3/c1-7-8(2)20-12-10(7)11(16-13)14-9(15-12)6-19-4-5-21(3,17)18/h4-6,13H2,1-3H3,(H,14,15,16)
InChIKeyMLSPTPSELDHRFJ-UHFFFAOYSA-N
XLogP1.87
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5,6-dimethyl-2-(2-methylsulfonylethylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]hydrazine?
The IUPAC name of [5,6-dimethyl-2-(2-methylsulfonylethylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]hydrazine (CID 63659781) is [5,6-dimethyl-2-(2-methylsulfonylethylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]hydrazine.
What is the SMILES notation for [5,6-dimethyl-2-(2-methylsulfonylethylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]hydrazine?
The canonical SMILES for [5,6-dimethyl-2-(2-methylsulfonylethylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]hydrazine is Cc1sc2nc(CSCCS(C)(=O)=O)nc(NN)c2c1C.
What is the InChIKey of [5,6-dimethyl-2-(2-methylsulfonylethylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]hydrazine?
The InChIKey is MLSPTPSELDHRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S3/c1-7-8(2)20-12-10(7)11(16-13)14-9(15-12)6-19-4-5-21(3,17)18/h4-6,13H2,1-3H3,(H,14,15,16).
What are the key properties of [5,6-dimethyl-2-(2-methylsulfonylethylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]hydrazine?
[5,6-dimethyl-2-(2-methylsulfonylethylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]hydrazine has a molecular weight of 346.50 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-dimethyl-2-(2-methylsulfonylethylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]hydrazine is sourced from PubChem (CID 63659781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).