[4,6-bis(butyl-methyl-methylidyne-λ6-sulfanyl)-1,3,5-triazin-2-yl]-butyl-methyl-methylidyne-λ6-sulfane

C21H39N3S3 — CID 71200995

IUPAC[4,6-bis(butyl-methyl-methylidyne-λ6-sulfanyl)-1,3,5-triazin-2-yl]-butyl-methyl-methylidyne-λ6-sulfane
SMILESC#S(C)(CCCC)c1nc(S(#C)(C)CCCC)nc(S(#C)(C)CCCC)n1
InChIInChI=1S/C21H39N3S3/c1-10-13-16-25(4,5)19-22-20(26(6,7)17-14-11-2)24-21(23-19)27(8,9)18-15-12-3/h4,6,8H,10-18H2,1-3,5,7,9H3
InChIKeyNAFMHLGTYDAOMT-UHFFFAOYSA-N
MW429.77 g/mol
LogP6.42
Rot. Bonds6

About [4,6-bis(butyl-methyl-methylidyne-λ6-sulfanyl)-1,3,5-triazin-2-yl]-butyl-methyl-methylidyne-λ6-sulfane

[4,6-bis(butyl-methyl-methylidyne-λ6-sulfanyl)-1,3,5-triazin-2-yl]-butyl-methyl-methylidyne-λ6-sulfane (PubChem CID 71200995) has the molecular formula C21H39N3S3 and a molecular weight of 429.77 g/mol. Its IUPAC name is [4,6-bis(butyl-methyl-methylidyne-λ6-sulfanyl)-1,3,5-triazin-2-yl]-butyl-methyl-methylidyne-λ6-sulfane.

Molecular Properties

Compound Name[4,6-bis(butyl-methyl-methylidyne-λ6-sulfanyl)-1,3,5-triazin-2-yl]-butyl-methyl-methylidyne-λ6-sulfane
PubChem CID71200995
Molecular FormulaC21H39N3S3
Molecular Weight429.77 g/mol
Exact Mass429.23
IUPAC Name[4,6-bis(butyl-methyl-methylidyne-λ6-sulfanyl)-1,3,5-triazin-2-yl]-butyl-methyl-methylidyne-λ6-sulfane
SMILESC#S(C)(CCCC)c1nc(S(#C)(C)CCCC)nc(S(#C)(C)CCCC)n1
InChIInChI=1S/C21H39N3S3/c1-10-13-16-25(4,5)19-22-20(26(6,7)17-14-11-2)24-21(23-19)27(8,9)18-15-12-3/h4,6,8H,10-18H2,1-3,5,7,9H3
InChIKeyNAFMHLGTYDAOMT-UHFFFAOYSA-N
XLogP6.42
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.77
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4,6-bis(butyl-methyl-methylidyne-λ6-sulfanyl)-1,3,5-triazin-2-yl]-butyl-methyl-methylidyne-λ6-sulfane?
The IUPAC name of [4,6-bis(butyl-methyl-methylidyne-λ6-sulfanyl)-1,3,5-triazin-2-yl]-butyl-methyl-methylidyne-λ6-sulfane (CID 71200995) is [4,6-bis(butyl-methyl-methylidyne-λ6-sulfanyl)-1,3,5-triazin-2-yl]-butyl-methyl-methylidyne-λ6-sulfane.
What is the SMILES notation for [4,6-bis(butyl-methyl-methylidyne-λ6-sulfanyl)-1,3,5-triazin-2-yl]-butyl-methyl-methylidyne-λ6-sulfane?
The canonical SMILES for [4,6-bis(butyl-methyl-methylidyne-λ6-sulfanyl)-1,3,5-triazin-2-yl]-butyl-methyl-methylidyne-λ6-sulfane is C#S(C)(CCCC)c1nc(S(#C)(C)CCCC)nc(S(#C)(C)CCCC)n1.
What is the InChIKey of [4,6-bis(butyl-methyl-methylidyne-λ6-sulfanyl)-1,3,5-triazin-2-yl]-butyl-methyl-methylidyne-λ6-sulfane?
The InChIKey is NAFMHLGTYDAOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3S3/c1-10-13-16-25(4,5)19-22-20(26(6,7)17-14-11-2)24-21(23-19)27(8,9)18-15-12-3/h4,6,8H,10-18H2,1-3,5,7,9H3.
What are the key properties of [4,6-bis(butyl-methyl-methylidyne-λ6-sulfanyl)-1,3,5-triazin-2-yl]-butyl-methyl-methylidyne-λ6-sulfane?
[4,6-bis(butyl-methyl-methylidyne-λ6-sulfanyl)-1,3,5-triazin-2-yl]-butyl-methyl-methylidyne-λ6-sulfane has a molecular weight of 429.77 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(butyl-methyl-methylidyne-λ6-sulfanyl)-1,3,5-triazin-2-yl]-butyl-methyl-methylidyne-λ6-sulfane is sourced from PubChem (CID 71200995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).