ethyl [[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylamino]sulfanylformate

C11H18ClN5O2S — CID 14031328

IUPACethyl [[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylamino]sulfanylformate
SMILESCCOC(=O)SN(CC)c1nc(Cl)nc(NC(C)C)n1
InChIInChI=1S/C11H18ClN5O2S/c1-5-17(20-11(18)19-6-2)10-15-8(12)14-9(16-10)13-7(3)4/h7H,5-6H2,1-4H3,(H,13,14,15,16)
InChIKeyWLBCXSPPPKAYSK-UHFFFAOYSA-N
MW319.82 g/mol
LogP2.98
Rot. Bonds6

About ethyl [[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylamino]sulfanylformate

ethyl [[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylamino]sulfanylformate (PubChem CID 14031328) has the molecular formula C11H18ClN5O2S and a molecular weight of 319.82 g/mol. Its IUPAC name is ethyl [[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylamino]sulfanylformate.

Molecular Properties

Compound Nameethyl [[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylamino]sulfanylformate
PubChem CID14031328
Molecular FormulaC11H18ClN5O2S
Molecular Weight319.82 g/mol
Exact Mass319.09
IUPAC Nameethyl [[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylamino]sulfanylformate
SMILESCCOC(=O)SN(CC)c1nc(Cl)nc(NC(C)C)n1
InChIInChI=1S/C11H18ClN5O2S/c1-5-17(20-11(18)19-6-2)10-15-8(12)14-9(16-10)13-7(3)4/h7H,5-6H2,1-4H3,(H,13,14,15,16)
InChIKeyWLBCXSPPPKAYSK-UHFFFAOYSA-N
XLogP2.98
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl [[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylamino]sulfanylformate?
The IUPAC name of ethyl [[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylamino]sulfanylformate (CID 14031328) is ethyl [[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylamino]sulfanylformate.
What is the SMILES notation for ethyl [[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylamino]sulfanylformate?
The canonical SMILES for ethyl [[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylamino]sulfanylformate is CCOC(=O)SN(CC)c1nc(Cl)nc(NC(C)C)n1.
What is the InChIKey of ethyl [[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylamino]sulfanylformate?
The InChIKey is WLBCXSPPPKAYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN5O2S/c1-5-17(20-11(18)19-6-2)10-15-8(12)14-9(16-10)13-7(3)4/h7H,5-6H2,1-4H3,(H,13,14,15,16).
What are the key properties of ethyl [[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylamino]sulfanylformate?
ethyl [[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylamino]sulfanylformate has a molecular weight of 319.82 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-ethylamino]sulfanylformate is sourced from PubChem (CID 14031328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).