2-N-(1,1-dioxothian-4-yl)-6-methoxy-1,3,5-triazine-2,4-diamine

C9H15N5O3S — CID 80789130

IUPAC2-N-(1,1-dioxothian-4-yl)-6-methoxy-1,3,5-triazine-2,4-diamine
SMILESCOc1nc(N)nc(NC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C9H15N5O3S/c1-17-9-13-7(10)12-8(14-9)11-6-2-4-18(15,16)5-3-6/h6H,2-5H2,1H3,(H3,10,11,12,13,14)
InChIKeyDDIVLTXBHPSWAI-UHFFFAOYSA-N
MW273.32 g/mol
LogP-0.55
Rot. Bonds3

About 2-N-(1,1-dioxothian-4-yl)-6-methoxy-1,3,5-triazine-2,4-diamine

2-N-(1,1-dioxothian-4-yl)-6-methoxy-1,3,5-triazine-2,4-diamine (PubChem CID 80789130) has the molecular formula C9H15N5O3S and a molecular weight of 273.32 g/mol. Its IUPAC name is 2-N-(1,1-dioxothian-4-yl)-6-methoxy-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxothian-4-yl)-6-methoxy-1,3,5-triazine-2,4-diamine
PubChem CID80789130
Molecular FormulaC9H15N5O3S
Molecular Weight273.32 g/mol
Exact Mass273.09
IUPAC Name2-N-(1,1-dioxothian-4-yl)-6-methoxy-1,3,5-triazine-2,4-diamine
SMILESCOc1nc(N)nc(NC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C9H15N5O3S/c1-17-9-13-7(10)12-8(14-9)11-6-2-4-18(15,16)5-3-6/h6H,2-5H2,1H3,(H3,10,11,12,13,14)
InChIKeyDDIVLTXBHPSWAI-UHFFFAOYSA-N
XLogP-0.55
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,1-dioxothian-4-yl)-4,6-dimethoxypyrimidin-2-amine
CID 115354965
6-methoxy-2-N-(oxolan-3-yl)-1,3,5-triazine-2,4-diamine
CID 80854102
2-N-cyclopropyl-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine
CID 80765120
N-cyclooctyl-4,6-dimethoxy-1,3,5-triazin-2-amine
CID 62859800
N-cyclohexyl-4,6-dimethoxy-1,3,5-triazin-2-amine
CID 15184090
6-methoxy-2-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,5-triazine-2,4-diamine
CID 80822609
N-(1,1-dioxothian-4-yl)-4,6-dimethylpyrimidin-2-amine
CID 43615421
2-N-(1-ethylpiperidin-3-yl)-6-methoxy-1,3,5-triazine-2,4-diamine
CID 80800686
2-N-(2,3-dimethylcyclohexyl)-6-methoxy-1,3,5-triazine-2,4-diamine
CID 80778304
4-chloro-N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3,5-triazin-2-amine
CID 62857056
4-chloro-N-(1,1-dioxothian-4-yl)-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 62865280
4,6-dimethoxy-N-(oxan-4-yl)-1,3,5-triazin-2-amine
CID 62861073

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxothian-4-yl)-6-methoxy-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(1,1-dioxothian-4-yl)-6-methoxy-1,3,5-triazine-2,4-diamine (CID 80789130) is 2-N-(1,1-dioxothian-4-yl)-6-methoxy-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(1,1-dioxothian-4-yl)-6-methoxy-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(1,1-dioxothian-4-yl)-6-methoxy-1,3,5-triazine-2,4-diamine is COc1nc(N)nc(NC2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 2-N-(1,1-dioxothian-4-yl)-6-methoxy-1,3,5-triazine-2,4-diamine?
The InChIKey is DDIVLTXBHPSWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3S/c1-17-9-13-7(10)12-8(14-9)11-6-2-4-18(15,16)5-3-6/h6H,2-5H2,1H3,(H3,10,11,12,13,14).
What are the key properties of 2-N-(1,1-dioxothian-4-yl)-6-methoxy-1,3,5-triazine-2,4-diamine?
2-N-(1,1-dioxothian-4-yl)-6-methoxy-1,3,5-triazine-2,4-diamine has a molecular weight of 273.32 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxothian-4-yl)-6-methoxy-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80789130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).