6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine

C10H11N5S — CID 170739483

IUPAC6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine
SMILESCC1=CN(c2ncnc3nc[nH]c23)CCS1
InChIInChI=1S/C10H11N5S/c1-7-4-15(2-3-16-7)10-8-9(12-5-11-8)13-6-14-10/h4-6H,2-3H2,1H3,(H,11,12,13,14)
InChIKeyRHUHOCNBUGASBH-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.77
Rot. Bonds1

About 6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine

6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine (PubChem CID 170739483) has the molecular formula C10H11N5S and a molecular weight of 233.30 g/mol. Its IUPAC name is 6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine.

Molecular Properties

Compound Name6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine
PubChem CID170739483
Molecular FormulaC10H11N5S
Molecular Weight233.30 g/mol
Exact Mass233.07
IUPAC Name6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine
SMILESCC1=CN(c2ncnc3nc[nH]c23)CCS1
InChIInChI=1S/C10H11N5S/c1-7-4-15(2-3-16-7)10-8-9(12-5-11-8)13-6-14-10/h4-6H,2-3H2,1H3,(H,11,12,13,14)
InChIKeyRHUHOCNBUGASBH-UHFFFAOYSA-N
XLogP1.77
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine?
The IUPAC name of 6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine (CID 170739483) is 6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine.
What is the SMILES notation for 6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine?
The canonical SMILES for 6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine is CC1=CN(c2ncnc3nc[nH]c23)CCS1.
What is the InChIKey of 6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine?
The InChIKey is RHUHOCNBUGASBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5S/c1-7-4-15(2-3-16-7)10-8-9(12-5-11-8)13-6-14-10/h4-6H,2-3H2,1H3,(H,11,12,13,14).
What are the key properties of 6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine?
6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine has a molecular weight of 233.30 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine is sourced from PubChem (CID 170739483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).