3-butyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one

C12H14N2OS2 — CID 4766817

IUPAC3-butyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
SMILESCCCCN1C(=O)C(=Cc2cccs2)NC1=S
InChIInChI=1S/C12H14N2OS2/c1-2-3-6-14-11(15)10(13-12(14)16)8-9-5-4-7-17-9/h4-5,7-8H,2-3,6H2,1H3,(H,13,16)
InChIKeyQHNJVNJDKCQPHS-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.61
Rot. Bonds4

About 3-butyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one

3-butyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one (PubChem CID 4766817) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 3-butyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one.

Molecular Properties

Compound Name3-butyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
PubChem CID4766817
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name3-butyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
SMILESCCCCN1C(=O)C(=Cc2cccs2)NC1=S
InChIInChI=1S/C12H14N2OS2/c1-2-3-6-14-11(15)10(13-12(14)16)8-9-5-4-7-17-9/h4-5,7-8H,2-3,6H2,1H3,(H,13,16)
InChIKeyQHNJVNJDKCQPHS-UHFFFAOYSA-N
XLogP2.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-butyl-5-[(2-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545490
4-[(E)-(1-butyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzonitrile
CID 17403474
(5E)-3-butyl-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545503
(5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
CID 21380705
(5Z)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one
CID 51110726
(5Z)-3-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 98630929
(5Z)-3-butyl-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 166435037
(5E)-3-butyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545623
methyl 2-[2,5-dioxo-4-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate
CID 4045724
3-propyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidin-4-one
CID 900308
5-[(2-ethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 4282680
(5Z)-3-(3-ethoxypropyl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 98630242

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one?
The IUPAC name of 3-butyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one (CID 4766817) is 3-butyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one.
What is the SMILES notation for 3-butyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one?
The canonical SMILES for 3-butyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one is CCCCN1C(=O)C(=Cc2cccs2)NC1=S.
What is the InChIKey of 3-butyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one?
The InChIKey is QHNJVNJDKCQPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS2/c1-2-3-6-14-11(15)10(13-12(14)16)8-9-5-4-7-17-9/h4-5,7-8H,2-3,6H2,1H3,(H,13,16).
What are the key properties of 3-butyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one?
3-butyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one has a molecular weight of 266.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one is sourced from PubChem (CID 4766817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).