(5Z)-5-(piperidin-1-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H17N3O2S — CID 8990401

IUPAC(5Z)-5-(piperidin-1-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\N2CCCCC2)C(=O)NC1=S
InChIInChI=1S/C13H17N3O2S/c1-2-6-16-12(18)10(11(17)14-13(16)19)9-15-7-4-3-5-8-15/h2,9H,1,3-8H2,(H,14,17,19)/b10-9-
InChIKeyNAMKEDVLGNFVAW-KTKRTIGZSA-N
MW279.36 g/mol
LogP0.79
Rot. Bonds3

About (5Z)-5-(piperidin-1-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-(piperidin-1-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 8990401) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is (5Z)-5-(piperidin-1-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-(piperidin-1-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID8990401
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name(5Z)-5-(piperidin-1-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\N2CCCCC2)C(=O)NC1=S
InChIInChI=1S/C13H17N3O2S/c1-2-6-16-12(18)10(11(17)14-13(16)19)9-15-7-4-3-5-8-15/h2,9H,1,3-8H2,(H,14,17,19)/b10-9-
InChIKeyNAMKEDVLGNFVAW-KTKRTIGZSA-N
XLogP0.79
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(piperidin-1-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-(piperidin-1-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 8990401) is (5Z)-5-(piperidin-1-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-(piperidin-1-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-(piperidin-1-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)/C(=C\N2CCCCC2)C(=O)NC1=S.
What is the InChIKey of (5Z)-5-(piperidin-1-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NAMKEDVLGNFVAW-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-2-6-16-12(18)10(11(17)14-13(16)19)9-15-7-4-3-5-8-15/h2,9H,1,3-8H2,(H,14,17,19)/b10-9-.
What are the key properties of (5Z)-5-(piperidin-1-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-(piperidin-1-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 279.36 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(piperidin-1-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 8990401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).