4-benzyl-1,3-dihydroimidazole-2-thione;bis((5Z)-5-benzylidene-2-sulfanylideneimidazolidin-4-one);bis(5-benzyl-2-sulfanylideneimidazolidin-4-one)

C50H46N10O4S5 — CID 158219729

IUPAC4-benzyl-1,3-dihydroimidazole-2-thione;bis((5Z)-5-benzylidene-2-sulfanylideneimidazolidin-4-one);bis(5-benzyl-2-sulfanylideneimidazolidin-4-one)
SMILESO=C1NC(=S)N/C1=C\c1ccccc1.O=C1NC(=S)N/C1=C\c1ccccc1.O=C1NC(=S)NC1Cc1ccccc1.O=C1NC(=S)NC1Cc1ccccc1.S=c1[nH]cc(Cc2ccccc2)[nH]1
InChIInChI=1S/2C10H10N2OS.2C10H8N2OS.C10H10N2S/c4*13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7;13-10-11-7-9(12-10)6-8-4-2-1-3-5-8/h2*1-5,8H,6H2,(H2,11,12,13,14);2*1-6H,(H2,11,12,13,14);1-5,7H,6H2,(H2,11,12,13)/b;;2*8-6-;
InChIKeyGDCFPDMRVZYGFP-RRPVVGNHSA-N
MW1011.32 g/mol
LogP5.93
Rot. Bonds8

About 4-benzyl-1,3-dihydroimidazole-2-thione;bis((5Z)-5-benzylidene-2-sulfanylideneimidazolidin-4-one);bis(5-benzyl-2-sulfanylideneimidazolidin-4-one)

4-benzyl-1,3-dihydroimidazole-2-thione;bis((5Z)-5-benzylidene-2-sulfanylideneimidazolidin-4-one);bis(5-benzyl-2-sulfanylideneimidazolidin-4-one) (PubChem CID 158219729) has the molecular formula C50H46N10O4S5 and a molecular weight of 1011.32 g/mol. Its IUPAC name is 4-benzyl-1,3-dihydroimidazole-2-thione;bis((5Z)-5-benzylidene-2-sulfanylideneimidazolidin-4-one);bis(5-benzyl-2-sulfanylideneimidazolidin-4-one).

Molecular Properties

Compound Name4-benzyl-1,3-dihydroimidazole-2-thione;bis((5Z)-5-benzylidene-2-sulfanylideneimidazolidin-4-one);bis(5-benzyl-2-sulfanylideneimidazolidin-4-one)
PubChem CID158219729
Molecular FormulaC50H46N10O4S5
Molecular Weight1011.32 g/mol
Exact Mass1010.23
IUPAC Name4-benzyl-1,3-dihydroimidazole-2-thione;bis((5Z)-5-benzylidene-2-sulfanylideneimidazolidin-4-one);bis(5-benzyl-2-sulfanylideneimidazolidin-4-one)
SMILESO=C1NC(=S)N/C1=C\c1ccccc1.O=C1NC(=S)N/C1=C\c1ccccc1.O=C1NC(=S)NC1Cc1ccccc1.O=C1NC(=S)NC1Cc1ccccc1.S=c1[nH]cc(Cc2ccccc2)[nH]1
InChIInChI=1S/2C10H10N2OS.2C10H8N2OS.C10H10N2S/c4*13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7;13-10-11-7-9(12-10)6-8-4-2-1-3-5-8/h2*1-5,8H,6H2,(H2,11,12,13,14);2*1-6H,(H2,11,12,13,14);1-5,7H,6H2,(H2,11,12,13)/b;;2*8-6-;
InChIKeyGDCFPDMRVZYGFP-RRPVVGNHSA-N
XLogP5.93
TPSA196.10 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.32
LogP ≤ 55.93
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

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

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CID 14446168
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CID 133106856
4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde
CID 744527
4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzaldehyde
CID 2246952
(5S)-5-(phenyl(113C)methyl)imidazolidine-2,4-dione
CID 53360215
(3E)-3-benzylidene-6-sulfanylidenepiperazine-2,5-dione
CID 167946469
2-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-yl]acetic acid
CID 67866803
5-benzyl-2-prop-2-enyliminoimidazolidin-4-one
CID 136760003
(5E)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
CID 746867
5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2880636
5-[(3-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2859210
5-[(3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3001895

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1,3-dihydroimidazole-2-thione;bis((5Z)-5-benzylidene-2-sulfanylideneimidazolidin-4-one);bis(5-benzyl-2-sulfanylideneimidazolidin-4-one)?
The IUPAC name of 4-benzyl-1,3-dihydroimidazole-2-thione;bis((5Z)-5-benzylidene-2-sulfanylideneimidazolidin-4-one);bis(5-benzyl-2-sulfanylideneimidazolidin-4-one) (CID 158219729) is 4-benzyl-1,3-dihydroimidazole-2-thione;bis((5Z)-5-benzylidene-2-sulfanylideneimidazolidin-4-one);bis(5-benzyl-2-sulfanylideneimidazolidin-4-one).
What is the SMILES notation for 4-benzyl-1,3-dihydroimidazole-2-thione;bis((5Z)-5-benzylidene-2-sulfanylideneimidazolidin-4-one);bis(5-benzyl-2-sulfanylideneimidazolidin-4-one)?
The canonical SMILES for 4-benzyl-1,3-dihydroimidazole-2-thione;bis((5Z)-5-benzylidene-2-sulfanylideneimidazolidin-4-one);bis(5-benzyl-2-sulfanylideneimidazolidin-4-one) is O=C1NC(=S)N/C1=C\c1ccccc1.O=C1NC(=S)N/C1=C\c1ccccc1.O=C1NC(=S)NC1Cc1ccccc1.O=C1NC(=S)NC1Cc1ccccc1.S=c1[nH]cc(Cc2ccccc2)[nH]1.
What is the InChIKey of 4-benzyl-1,3-dihydroimidazole-2-thione;bis((5Z)-5-benzylidene-2-sulfanylideneimidazolidin-4-one);bis(5-benzyl-2-sulfanylideneimidazolidin-4-one)?
The InChIKey is GDCFPDMRVZYGFP-RRPVVGNHSA-N. The full InChI is InChI=1S/2C10H10N2OS.2C10H8N2OS.C10H10N2S/c4*13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7;13-10-11-7-9(12-10)6-8-4-2-1-3-5-8/h2*1-5,8H,6H2,(H2,11,12,13,14);2*1-6H,(H2,11,12,13,14);1-5,7H,6H2,(H2,11,12,13)/b;;2*8-6-;.
What are the key properties of 4-benzyl-1,3-dihydroimidazole-2-thione;bis((5Z)-5-benzylidene-2-sulfanylideneimidazolidin-4-one);bis(5-benzyl-2-sulfanylideneimidazolidin-4-one)?
4-benzyl-1,3-dihydroimidazole-2-thione;bis((5Z)-5-benzylidene-2-sulfanylideneimidazolidin-4-one);bis(5-benzyl-2-sulfanylideneimidazolidin-4-one) has a molecular weight of 1011.32 g/mol, XLogP of 5.93, 8 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1,3-dihydroimidazole-2-thione;bis((5Z)-5-benzylidene-2-sulfanylideneimidazolidin-4-one);bis(5-benzyl-2-sulfanylideneimidazolidin-4-one) is sourced from PubChem (CID 158219729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).