3-prop-2-enoyl-5-(3-sulfanylpropanoyl)-1,3,5-triazinane-1-carbaldehyde

C10H15N3O3S — CID 123691642

IUPAC3-prop-2-enoyl-5-(3-sulfanylpropanoyl)-1,3,5-triazinane-1-carbaldehyde
SMILESC=CC(=O)N1CN(C=O)CN(C(=O)CCS)C1
InChIInChI=1S/C10H15N3O3S/c1-2-9(15)12-5-11(8-14)6-13(7-12)10(16)3-4-17/h2,8,17H,1,3-7H2
InChIKeyZRAKPMLLLIZEMI-UHFFFAOYSA-N
MW257.31 g/mol
LogP-0.51
Rot. Bonds4

About 3-prop-2-enoyl-5-(3-sulfanylpropanoyl)-1,3,5-triazinane-1-carbaldehyde

3-prop-2-enoyl-5-(3-sulfanylpropanoyl)-1,3,5-triazinane-1-carbaldehyde (PubChem CID 123691642) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-prop-2-enoyl-5-(3-sulfanylpropanoyl)-1,3,5-triazinane-1-carbaldehyde.

Molecular Properties

Compound Name3-prop-2-enoyl-5-(3-sulfanylpropanoyl)-1,3,5-triazinane-1-carbaldehyde
PubChem CID123691642
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name3-prop-2-enoyl-5-(3-sulfanylpropanoyl)-1,3,5-triazinane-1-carbaldehyde
SMILESC=CC(=O)N1CN(C=O)CN(C(=O)CCS)C1
InChIInChI=1S/C10H15N3O3S/c1-2-9(15)12-5-11(8-14)6-13(7-12)10(16)3-4-17/h2,8,17H,1,3-7H2
InChIKeyZRAKPMLLLIZEMI-UHFFFAOYSA-N
XLogP-0.51
TPSA60.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[3,5-bis(3-sulfanylpropanoyl)-1,3,5-triazinan-1-yl]-3-sulfanylpropan-1-one
CID 72716059
3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-prop-2-enoyl-1,3,5-triazinan-1-yl]propan-1-one
CID 118048034
1-(3-prop-2-enoxy-5-prop-2-enoyl-1,3,5-triazinan-1-yl)but-3-en-1-one
CID 90350724
1-[3,5-bis(2-sulfanylacetyl)-1,3,5-triazinan-1-yl]-2-sulfanylethanone
CID 172877929
3-[2-[2-[2-[2-[2-[2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 171479321
1-(azetidin-1-yl)prop-2-en-1-one
CID 25230596
1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-[ethenyl(3-methylpentadec-1-enyl)amino]propan-1-one
CID 123707841
3-sulfanyl-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 107030708
1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one
CID 138538887
1-(3-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
CID 107023837
acetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one
CID 156736748
4-(4-hydroxypentanoyl)piperazine-1-carbaldehyde
CID 82113570

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoyl-5-(3-sulfanylpropanoyl)-1,3,5-triazinane-1-carbaldehyde?
The IUPAC name of 3-prop-2-enoyl-5-(3-sulfanylpropanoyl)-1,3,5-triazinane-1-carbaldehyde (CID 123691642) is 3-prop-2-enoyl-5-(3-sulfanylpropanoyl)-1,3,5-triazinane-1-carbaldehyde.
What is the SMILES notation for 3-prop-2-enoyl-5-(3-sulfanylpropanoyl)-1,3,5-triazinane-1-carbaldehyde?
The canonical SMILES for 3-prop-2-enoyl-5-(3-sulfanylpropanoyl)-1,3,5-triazinane-1-carbaldehyde is C=CC(=O)N1CN(C=O)CN(C(=O)CCS)C1.
What is the InChIKey of 3-prop-2-enoyl-5-(3-sulfanylpropanoyl)-1,3,5-triazinane-1-carbaldehyde?
The InChIKey is ZRAKPMLLLIZEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-2-9(15)12-5-11(8-14)6-13(7-12)10(16)3-4-17/h2,8,17H,1,3-7H2.
What are the key properties of 3-prop-2-enoyl-5-(3-sulfanylpropanoyl)-1,3,5-triazinane-1-carbaldehyde?
3-prop-2-enoyl-5-(3-sulfanylpropanoyl)-1,3,5-triazinane-1-carbaldehyde has a molecular weight of 257.31 g/mol, XLogP of -0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoyl-5-(3-sulfanylpropanoyl)-1,3,5-triazinane-1-carbaldehyde is sourced from PubChem (CID 123691642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).