4-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1,3,5-triazin-2-amine

C8H11ClN4O3S — CID 62857805

IUPAC4-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1,3,5-triazin-2-amine
SMILESCOc1nc(Cl)nc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H11ClN4O3S/c1-16-8-12-6(9)11-7(13-8)10-5-2-3-17(14,15)4-5/h5H,2-4H2,1H3,(H,10,11,12,13)
InChIKeyKRKIZXPOBGLDKL-UHFFFAOYSA-N
MW278.72 g/mol
LogP0.13
Rot. Bonds3

About 4-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1,3,5-triazin-2-amine

4-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1,3,5-triazin-2-amine (PubChem CID 62857805) has the molecular formula C8H11ClN4O3S and a molecular weight of 278.72 g/mol. Its IUPAC name is 4-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1,3,5-triazin-2-amine
PubChem CID62857805
Molecular FormulaC8H11ClN4O3S
Molecular Weight278.72 g/mol
Exact Mass278.02
IUPAC Name4-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1,3,5-triazin-2-amine
SMILESCOc1nc(Cl)nc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H11ClN4O3S/c1-16-8-12-6(9)11-7(13-8)10-5-2-3-17(14,15)4-5/h5H,2-4H2,1H3,(H,10,11,12,13)
InChIKeyKRKIZXPOBGLDKL-UHFFFAOYSA-N
XLogP0.13
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1,3,5-triazin-2-amine (CID 62857805) is 4-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1,3,5-triazin-2-amine is COc1nc(Cl)nc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1,3,5-triazin-2-amine?
The InChIKey is KRKIZXPOBGLDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4O3S/c1-16-8-12-6(9)11-7(13-8)10-5-2-3-17(14,15)4-5/h5H,2-4H2,1H3,(H,10,11,12,13).
What are the key properties of 4-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1,3,5-triazin-2-amine?
4-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1,3,5-triazin-2-amine has a molecular weight of 278.72 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1,1-dioxothiolan-3-yl)-6-methoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 62857805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).