4-chloro-N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3,5-triazin-2-amine

C10H15ClN4O3S — CID 62857056

IUPAC4-chloro-N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3,5-triazin-2-amine
SMILESCCOc1nc(Cl)nc(NC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C10H15ClN4O3S/c1-2-18-10-14-8(11)13-9(15-10)12-7-3-5-19(16,17)6-4-7/h7H,2-6H2,1H3,(H,12,13,14,15)
InChIKeyXLIBDFPSZARNAO-UHFFFAOYSA-N
MW306.78 g/mol
LogP0.91
Rot. Bonds4

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

4-chloro-N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3,5-triazin-2-amine (PubChem CID 62857056) has the molecular formula C10H15ClN4O3S and a molecular weight of 306.78 g/mol. Its IUPAC name is 4-chloro-N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3,5-triazin-2-amine
PubChem CID62857056
Molecular FormulaC10H15ClN4O3S
Molecular Weight306.78 g/mol
Exact Mass306.06
IUPAC Name4-chloro-N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3,5-triazin-2-amine
SMILESCCOc1nc(Cl)nc(NC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C10H15ClN4O3S/c1-2-18-10-14-8(11)13-9(15-10)12-7-3-5-19(16,17)6-4-7/h7H,2-6H2,1H3,(H,12,13,14,15)
InChIKeyXLIBDFPSZARNAO-UHFFFAOYSA-N
XLogP0.91
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-(1,1-dioxothian-4-yl)-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 62865280
4-chloro-6-ethoxy-N-(4-methylcycloheptyl)-1,3,5-triazin-2-amine
CID 114101541
4-chloro-N-(3,5-dimethylcyclohexyl)-6-ethoxy-1,3,5-triazin-2-amine
CID 64732550
4-chloro-N-(1,1-dioxothian-3-yl)-6-propoxy-1,3,5-triazin-2-amine
CID 63924174
4-chloro-6-ethoxy-N-(3-methylcyclohexyl)-1,3,5-triazin-2-amine
CID 55124366
4-chloro-N-cyclopentyl-6-propoxy-1,3,5-triazin-2-amine
CID 55124107
6-chloro-4-N-(1,1-dioxothian-4-yl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 62862839
4-chloro-N-(2,2-dimethyloxan-4-yl)-6-ethoxy-1,3,5-triazin-2-amine
CID 83028910
4-chloro-6-ethoxy-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine
CID 62858726
2-N-(1,1-dioxothian-4-yl)-6-methoxy-1,3,5-triazine-2,4-diamine
CID 80789130
4-chloro-N-(1-methylpiperidin-3-yl)-6-propoxy-1,3,5-triazin-2-amine
CID 62864239
4-N-(4-chlorophenyl)-2-N-cyclopentyl-6-ethoxy-1,3,5-triazine-2,4-diamine
CID 686003

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3,5-triazin-2-amine (CID 62857056) is 4-chloro-N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3,5-triazin-2-amine is CCOc1nc(Cl)nc(NC2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 4-chloro-N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3,5-triazin-2-amine?
The InChIKey is XLIBDFPSZARNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN4O3S/c1-2-18-10-14-8(11)13-9(15-10)12-7-3-5-19(16,17)6-4-7/h7H,2-6H2,1H3,(H,12,13,14,15).
What are the key properties of 4-chloro-N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3,5-triazin-2-amine?
4-chloro-N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3,5-triazin-2-amine has a molecular weight of 306.78 g/mol, XLogP of 0.91, 4 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-dioxothian-4-yl)-6-ethoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 62857056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).