(2Z)-1-phenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butane-1,3-dione

C14H14N2O2S — CID 44565564

IUPAC(2Z)-1-phenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butane-1,3-dione
SMILESCC(=O)/C(=C/N1CCNC1=S)C(=O)c1ccccc1
InChIInChI=1S/C14H14N2O2S/c1-10(17)12(9-16-8-7-15-14(16)19)13(18)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,15,19)/b12-9-
InChIKeyRBLYLODBYCQTAO-XFXZXTDPSA-N
MW274.35 g/mol
LogP1.53
Rot. Bonds4

About (2Z)-1-phenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butane-1,3-dione

(2Z)-1-phenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butane-1,3-dione (PubChem CID 44565564) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is (2Z)-1-phenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butane-1,3-dione.

Molecular Properties

Compound Name(2Z)-1-phenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butane-1,3-dione
PubChem CID44565564
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name(2Z)-1-phenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butane-1,3-dione
SMILESCC(=O)/C(=C/N1CCNC1=S)C(=O)c1ccccc1
InChIInChI=1S/C14H14N2O2S/c1-10(17)12(9-16-8-7-15-14(16)19)13(18)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,15,19)/b12-9-
InChIKeyRBLYLODBYCQTAO-XFXZXTDPSA-N
XLogP1.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 (2Z)-1-phenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butane-1,3-dione?
The IUPAC name of (2Z)-1-phenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butane-1,3-dione (CID 44565564) is (2Z)-1-phenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butane-1,3-dione.
What is the SMILES notation for (2Z)-1-phenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butane-1,3-dione?
The canonical SMILES for (2Z)-1-phenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butane-1,3-dione is CC(=O)/C(=C/N1CCNC1=S)C(=O)c1ccccc1.
What is the InChIKey of (2Z)-1-phenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butane-1,3-dione?
The InChIKey is RBLYLODBYCQTAO-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-10(17)12(9-16-8-7-15-14(16)19)13(18)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,15,19)/b12-9-.
What are the key properties of (2Z)-1-phenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butane-1,3-dione?
(2Z)-1-phenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butane-1,3-dione has a molecular weight of 274.35 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-phenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butane-1,3-dione is sourced from PubChem (CID 44565564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).