4-[(E)-(1-butyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzonitrile

C15H15N3OS — CID 17403474

IUPAC4-[(E)-(1-butyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzonitrile
SMILESCCCCN1C(=O)/C(=C\c2ccc(C#N)cc2)NC1=S
InChIInChI=1S/C15H15N3OS/c1-2-3-8-18-14(19)13(17-15(18)20)9-11-4-6-12(10-16)7-5-11/h4-7,9H,2-3,8H2,1H3,(H,17,20)/b13-9+
InChIKeyBHNBUEFXBZVCTF-UKTHLTGXSA-N
MW285.37 g/mol
LogP2.42
Rot. Bonds4

About 4-[(E)-(1-butyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzonitrile

4-[(E)-(1-butyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzonitrile (PubChem CID 17403474) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-[(E)-(1-butyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-(1-butyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzonitrile
PubChem CID17403474
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name4-[(E)-(1-butyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzonitrile
SMILESCCCCN1C(=O)/C(=C\c2ccc(C#N)cc2)NC1=S
InChIInChI=1S/C15H15N3OS/c1-2-3-8-18-14(19)13(17-15(18)20)9-11-4-6-12(10-16)7-5-11/h4-7,9H,2-3,8H2,1H3,(H,17,20)/b13-9+
InChIKeyBHNBUEFXBZVCTF-UKTHLTGXSA-N
XLogP2.42
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.42
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

4-[[1-[3-(2-methylimidazol-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzonitrile
CID 1214748
(5Z)-3-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 98630929
(5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 17278268
(5E)-3-butyl-5-[(2-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545490
3-butyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
CID 4766817
(5E)-3-(3-methoxypropyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547255
5-[(4-phenylmethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 4167282
(5Z)-3-butyl-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 166435037
2-[4-[(4-cyanophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 54409679
(5Z)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one
CID 51110726
(5E)-3-(3-ethoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 24510339
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5400787

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(1-butyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzonitrile?
The IUPAC name of 4-[(E)-(1-butyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzonitrile (CID 17403474) is 4-[(E)-(1-butyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzonitrile.
What is the SMILES notation for 4-[(E)-(1-butyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzonitrile?
The canonical SMILES for 4-[(E)-(1-butyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzonitrile is CCCCN1C(=O)/C(=C\c2ccc(C#N)cc2)NC1=S.
What is the InChIKey of 4-[(E)-(1-butyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzonitrile?
The InChIKey is BHNBUEFXBZVCTF-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-2-3-8-18-14(19)13(17-15(18)20)9-11-4-6-12(10-16)7-5-11/h4-7,9H,2-3,8H2,1H3,(H,17,20)/b13-9+.
What are the key properties of 4-[(E)-(1-butyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzonitrile?
4-[(E)-(1-butyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzonitrile has a molecular weight of 285.37 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(1-butyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzonitrile is sourced from PubChem (CID 17403474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).