(5E)-5-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one

C14H14N2OS — CID 839156

IUPAC(5E)-5-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2ccccc2)N(C)C1=S
InChIInChI=1S/C14H14N2OS/c1-3-9-16-13(17)12(15(2)14(16)18)10-11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3/b12-10+
InChIKeyNSYGJHNXLPTVLD-ZRDIBKRKSA-N
MW258.35 g/mol
LogP2.27
Rot. Bonds3

About (5E)-5-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 839156) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is (5E)-5-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
PubChem CID839156
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name(5E)-5-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2ccccc2)N(C)C1=S
InChIInChI=1S/C14H14N2OS/c1-3-9-16-13(17)12(15(2)14(16)18)10-11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3/b12-10+
InChIKeyNSYGJHNXLPTVLD-ZRDIBKRKSA-N
XLogP2.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 2538264
(5E)-1-methyl-3-prop-2-enyl-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 99899328
(5Z)-3-benzyl-5-[(4-fluorophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 11278827
5-benzylidene-1,3-dimethylimidazolidine-2,4-dione
CID 71360236
(5Z)-1,3-dimethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2180463
3-ethyl-1-methyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 896781
(5Z)-5-[[3-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1025793
(5E)-5-benzylidene-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 134974532
5-[(4-chlorophenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 898928
(7Z)-7-benzylidene-6-prop-2-enylpyrrolo[3,4-b]pyridin-5-one
CID 102177678
3-ethyl-1-methyl-5-[(9-phenylcarbazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 72540252
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 11152628

Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one (CID 839156) is (5E)-5-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one is C=CCN1C(=O)/C(=C\c2ccccc2)N(C)C1=S.
What is the InChIKey of (5E)-5-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is NSYGJHNXLPTVLD-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-3-9-16-13(17)12(15(2)14(16)18)10-11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3/b12-10+.
What are the key properties of (5E)-5-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 258.35 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 839156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).