(Z)-1-[1,1-dioxo-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]-N-methyl-2-(methylideneamino)ethenamine

C13H15N7O2S — CID 170739427

IUPAC(Z)-1-[1,1-dioxo-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]-N-methyl-2-(methylideneamino)ethenamine
SMILESC=N/C=C(\NC)C1=CN(c2ncnc3nc[nH]c23)CCS1(=O)=O
InChIInChI=1S/C13H15N7O2S/c1-14-5-9(15-2)10-6-20(3-4-23(10,21)22)13-11-12(17-7-16-11)18-8-19-13/h5-8,15H,1,3-4H2,2H3,(H,16,17,18,19)/b9-5-
InChIKeyNSNJKEPQJPNLLN-UITAMQMPSA-N
MW333.38 g/mol
LogP0.19
Rot. Bonds4

About (Z)-1-[1,1-dioxo-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]-N-methyl-2-(methylideneamino)ethenamine

(Z)-1-[1,1-dioxo-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]-N-methyl-2-(methylideneamino)ethenamine (PubChem CID 170739427) has the molecular formula C13H15N7O2S and a molecular weight of 333.38 g/mol. Its IUPAC name is (Z)-1-[1,1-dioxo-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]-N-methyl-2-(methylideneamino)ethenamine.

Molecular Properties

Compound Name(Z)-1-[1,1-dioxo-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]-N-methyl-2-(methylideneamino)ethenamine
PubChem CID170739427
Molecular FormulaC13H15N7O2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Name(Z)-1-[1,1-dioxo-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]-N-methyl-2-(methylideneamino)ethenamine
SMILESC=N/C=C(\NC)C1=CN(c2ncnc3nc[nH]c23)CCS1(=O)=O
InChIInChI=1S/C13H15N7O2S/c1-14-5-9(15-2)10-6-20(3-4-23(10,21)22)13-11-12(17-7-16-11)18-8-19-13/h5-8,15H,1,3-4H2,2H3,(H,16,17,18,19)/b9-5-
InChIKeyNSNJKEPQJPNLLN-UITAMQMPSA-N
XLogP0.19
TPSA116.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-1-[1,1-dioxo-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]-N-methyl-2-(methylideneamino)ethenamine with MolForge

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Related Compounds

6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine
CID 170739483
(Z)-3-imino-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]prop-1-en-1-amine
CID 176678556
[(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
CID 176678418
[5-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
CID 176678400
N-(2-formamidoethyl)-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 174180448
4-(7H-purin-6-yl)piperazine-1-carbaldehyde
CID 118720796
5-chloro-3-methyl-1-(7H-purin-6-yl)pyrazole-4-carboxylic acid
CID 55207679
2-[4,4-dimethyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]acetamide
CID 166358719
N-methyl-1-(7H-purin-6-yl)piperidin-3-amine
CID 62545839
N-methyl-3-[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]but-2-enamide
CID 91279611
(2S,4R)-4-amino-N-methyl-1-(7H-purin-6-yl)pyrrolidine-2-carboxamide
CID 70769924
2-[4-(7H-purin-6-yl)piperazin-1-yl]pyridine-3-carboxamide
CID 134697631

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[1,1-dioxo-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]-N-methyl-2-(methylideneamino)ethenamine?
The IUPAC name of (Z)-1-[1,1-dioxo-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]-N-methyl-2-(methylideneamino)ethenamine (CID 170739427) is (Z)-1-[1,1-dioxo-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]-N-methyl-2-(methylideneamino)ethenamine.
What is the SMILES notation for (Z)-1-[1,1-dioxo-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]-N-methyl-2-(methylideneamino)ethenamine?
The canonical SMILES for (Z)-1-[1,1-dioxo-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]-N-methyl-2-(methylideneamino)ethenamine is C=N/C=C(\NC)C1=CN(c2ncnc3nc[nH]c23)CCS1(=O)=O.
What is the InChIKey of (Z)-1-[1,1-dioxo-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]-N-methyl-2-(methylideneamino)ethenamine?
The InChIKey is NSNJKEPQJPNLLN-UITAMQMPSA-N. The full InChI is InChI=1S/C13H15N7O2S/c1-14-5-9(15-2)10-6-20(3-4-23(10,21)22)13-11-12(17-7-16-11)18-8-19-13/h5-8,15H,1,3-4H2,2H3,(H,16,17,18,19)/b9-5-.
What are the key properties of (Z)-1-[1,1-dioxo-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]-N-methyl-2-(methylideneamino)ethenamine?
(Z)-1-[1,1-dioxo-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]-N-methyl-2-(methylideneamino)ethenamine has a molecular weight of 333.38 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[1,1-dioxo-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]-N-methyl-2-(methylideneamino)ethenamine is sourced from PubChem (CID 170739427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).