3-methoxy-N-[[4-[(3-methoxypropylamino)methylsulfanyl]-1,3,5-triazin-2-yl]sulfanylmethyl]propan-1-amine

C13H25N5O2S2 — CID 21430040

IUPAC3-methoxy-N-[[4-[(3-methoxypropylamino)methylsulfanyl]-1,3,5-triazin-2-yl]sulfanylmethyl]propan-1-amine
SMILESCOCCCNCSc1ncnc(SCNCCCOC)n1
InChIInChI=1S/C13H25N5O2S2/c1-19-7-3-5-14-10-21-12-16-9-17-13(18-12)22-11-15-6-4-8-20-2/h9,14-15H,3-8,10-11H2,1-2H3
InChIKeyKKNWAQSOCMUGMN-UHFFFAOYSA-N
MW347.51 g/mol
LogP1.22
Rot. Bonds14

About 3-methoxy-N-[[4-[(3-methoxypropylamino)methylsulfanyl]-1,3,5-triazin-2-yl]sulfanylmethyl]propan-1-amine

3-methoxy-N-[[4-[(3-methoxypropylamino)methylsulfanyl]-1,3,5-triazin-2-yl]sulfanylmethyl]propan-1-amine (PubChem CID 21430040) has the molecular formula C13H25N5O2S2 and a molecular weight of 347.51 g/mol. Its IUPAC name is 3-methoxy-N-[[4-[(3-methoxypropylamino)methylsulfanyl]-1,3,5-triazin-2-yl]sulfanylmethyl]propan-1-amine.

Molecular Properties

Compound Name3-methoxy-N-[[4-[(3-methoxypropylamino)methylsulfanyl]-1,3,5-triazin-2-yl]sulfanylmethyl]propan-1-amine
PubChem CID21430040
Molecular FormulaC13H25N5O2S2
Molecular Weight347.51 g/mol
Exact Mass347.14
IUPAC Name3-methoxy-N-[[4-[(3-methoxypropylamino)methylsulfanyl]-1,3,5-triazin-2-yl]sulfanylmethyl]propan-1-amine
SMILESCOCCCNCSc1ncnc(SCNCCCOC)n1
InChIInChI=1S/C13H25N5O2S2/c1-19-7-3-5-14-10-21-12-16-9-17-13(18-12)22-11-15-6-4-8-20-2/h9,14-15H,3-8,10-11H2,1-2H3
InChIKeyKKNWAQSOCMUGMN-UHFFFAOYSA-N
XLogP1.22
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[4-[(3-methoxypropylamino)methylsulfanyl]-1,3,5-triazin-2-yl]sulfanylmethyl]propan-1-amine?
The IUPAC name of 3-methoxy-N-[[4-[(3-methoxypropylamino)methylsulfanyl]-1,3,5-triazin-2-yl]sulfanylmethyl]propan-1-amine (CID 21430040) is 3-methoxy-N-[[4-[(3-methoxypropylamino)methylsulfanyl]-1,3,5-triazin-2-yl]sulfanylmethyl]propan-1-amine.
What is the SMILES notation for 3-methoxy-N-[[4-[(3-methoxypropylamino)methylsulfanyl]-1,3,5-triazin-2-yl]sulfanylmethyl]propan-1-amine?
The canonical SMILES for 3-methoxy-N-[[4-[(3-methoxypropylamino)methylsulfanyl]-1,3,5-triazin-2-yl]sulfanylmethyl]propan-1-amine is COCCCNCSc1ncnc(SCNCCCOC)n1.
What is the InChIKey of 3-methoxy-N-[[4-[(3-methoxypropylamino)methylsulfanyl]-1,3,5-triazin-2-yl]sulfanylmethyl]propan-1-amine?
The InChIKey is KKNWAQSOCMUGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O2S2/c1-19-7-3-5-14-10-21-12-16-9-17-13(18-12)22-11-15-6-4-8-20-2/h9,14-15H,3-8,10-11H2,1-2H3.
What are the key properties of 3-methoxy-N-[[4-[(3-methoxypropylamino)methylsulfanyl]-1,3,5-triazin-2-yl]sulfanylmethyl]propan-1-amine?
3-methoxy-N-[[4-[(3-methoxypropylamino)methylsulfanyl]-1,3,5-triazin-2-yl]sulfanylmethyl]propan-1-amine has a molecular weight of 347.51 g/mol, XLogP of 1.22, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[[4-[(3-methoxypropylamino)methylsulfanyl]-1,3,5-triazin-2-yl]sulfanylmethyl]propan-1-amine is sourced from PubChem (CID 21430040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).