6-methylidene-1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4-dione

C16H29N3O2S3 — CID 88863841

IUPAC6-methylidene-1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4-dione
SMILESC=C1N(CC(S)CC)C(=O)N(CC(S)CC)C(=O)N1CC(S)CC
InChIInChI=1S/C16H29N3O2S3/c1-5-12(22)8-17-11(4)18(9-13(23)6-2)16(21)19(15(17)20)10-14(24)7-3/h12-14,22-24H,4-10H2,1-3H3
InChIKeyGMEGVNVGKLYASA-UHFFFAOYSA-N
MW391.63 g/mol
LogP3.74
Rot. Bonds9

About 6-methylidene-1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4-dione

6-methylidene-1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4-dione (PubChem CID 88863841) has the molecular formula C16H29N3O2S3 and a molecular weight of 391.63 g/mol. Its IUPAC name is 6-methylidene-1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name6-methylidene-1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4-dione
PubChem CID88863841
Molecular FormulaC16H29N3O2S3
Molecular Weight391.63 g/mol
Exact Mass391.14
IUPAC Name6-methylidene-1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4-dione
SMILESC=C1N(CC(S)CC)C(=O)N(CC(S)CC)C(=O)N1CC(S)CC
InChIInChI=1S/C16H29N3O2S3/c1-5-12(22)8-17-11(4)18(9-13(23)6-2)16(21)19(15(17)20)10-14(24)7-3/h12-14,22-24H,4-10H2,1-3H3
InChIKeyGMEGVNVGKLYASA-UHFFFAOYSA-N
XLogP3.74
TPSA43.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.63
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methylidene-1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4-dione?
The IUPAC name of 6-methylidene-1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4-dione (CID 88863841) is 6-methylidene-1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 6-methylidene-1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 6-methylidene-1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4-dione is C=C1N(CC(S)CC)C(=O)N(CC(S)CC)C(=O)N1CC(S)CC.
What is the InChIKey of 6-methylidene-1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4-dione?
The InChIKey is GMEGVNVGKLYASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2S3/c1-5-12(22)8-17-11(4)18(9-13(23)6-2)16(21)19(15(17)20)10-14(24)7-3/h12-14,22-24H,4-10H2,1-3H3.
What are the key properties of 6-methylidene-1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4-dione?
6-methylidene-1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4-dione has a molecular weight of 391.63 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 88863841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).