(5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C13H14N2OS — CID 839169

IUPAC(5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1
InChIInChI=1S/C13H14N2OS/c1-9-4-6-10(7-5-9)8-11-12(16)15(3)13(17)14(11)2/h4-8H,1-3H3/b11-8-
InChIKeyQKBSZOSHZUKTPV-FLIBITNWSA-N
MW246.33 g/mol
LogP2.02
Rot. Bonds1

About (5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 839169) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is (5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID839169
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name(5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1
InChIInChI=1S/C13H14N2OS/c1-9-4-6-10(7-5-9)8-11-12(16)15(3)13(17)14(11)2/h4-8H,1-3H3/b11-8-
InChIKeyQKBSZOSHZUKTPV-FLIBITNWSA-N
XLogP2.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(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
5-[[4-[hydroxymethyl(methyl)amino]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 174141289
(5Z)-1,3-dimethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2180463
(5Z)-1,3-dimethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 897590
5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 839150
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126054213
5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-propan-2-yl-2-sulfanylideneimidazolidin-4-one
CID 3561121
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126037191
(5E)-3-methyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1227392
(5Z)-1,3-dimethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2180842
5-[(4-chlorophenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 898928
2-[2-chloro-4-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 90643017

Frequently Asked Questions

What is the IUPAC name of (5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 839169) is (5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1.
What is the InChIKey of (5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QKBSZOSHZUKTPV-FLIBITNWSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-9-4-6-10(7-5-9)8-11-12(16)15(3)13(17)14(11)2/h4-8H,1-3H3/b11-8-.
What are the key properties of (5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 246.33 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 839169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).