(5Z)-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C16H19N3OS — CID 2185976

IUPAC(5Z)-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(/C=C2\NC(=S)N(C)C2=O)ccc1N1CCCC1
InChIInChI=1S/C16H19N3OS/c1-11-9-12(5-6-14(11)19-7-3-4-8-19)10-13-15(20)18(2)16(21)17-13/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,21)/b13-10-
InChIKeyPCFIAEPLZXEPFK-RAXLEYEMSA-N
MW301.42 g/mol
LogP2.28
Rot. Bonds2

About (5Z)-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2185976) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is (5Z)-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID2185976
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name(5Z)-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(/C=C2\NC(=S)N(C)C2=O)ccc1N1CCCC1
InChIInChI=1S/C16H19N3OS/c1-11-9-12(5-6-14(11)19-7-3-4-8-19)10-13-15(20)18(2)16(21)17-13/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,21)/b13-10-
InChIKeyPCFIAEPLZXEPFK-RAXLEYEMSA-N
XLogP2.28
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-5-(4-(diethylamino)benzylidene)imidazolidine-2,4-dione
CID 5961114
(5E)-5-(1-ethylquinolin-2(1H)-ylidene)-1,3-dimethyl-2-thioxoimidazolidin-4-one
CID 6187172
(5E)-1-benzyl-5-{[4-(dimethylamino)phenyl]methylidene}imidazolidine-2,4-dione
CID 25185444
1,3-Dimethyl-5-[3-methyl-4-(1-pyrrolidinyl)benzylidene]-2-thioxo-4-imidazolidinone
CID 891056
5-(1-ethyl-6-methyl-2(1H)-quinolinylidene)-1,3-dimethyl-2-thioxo-4-imidazolidinone
CID 1731145
3-Cyclopropyl-5-[4-(1-pyrrolidinyl)benzylidene]-2-thioxo-4-imidazolidinone
CID 1798506
3-Benzyl-5-[4-(dimethylamino)benzylidene]-2-thioxo-4-imidazolidinone
CID 1803281
3-Phenyl-5-[4-(1-pyrrolidinyl)benzylidene]-2,4-imidazolidinedione
CID 2174599
3-Methyl-5-[2-methyl-4-(1-pyrrolidinyl)benzylidene]-2-thioxo-4-imidazolidinone
CID 2187445
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2538148
5-[3-Methyl-4-(1-pyrrolidinyl)benzylidene]-3-propyl-2-thioxo-4-imidazolidinone
CID 5400800
3-Ethyl-5-[4-(1-pyrrolidinyl)benzylidene]-2-thioxo-4-imidazolidinone
CID 5415878

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 2185976) is (5Z)-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1cc(/C=C2\NC(=S)N(C)C2=O)ccc1N1CCCC1.
What is the InChIKey of (5Z)-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is PCFIAEPLZXEPFK-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-11-9-12(5-6-14(11)19-7-3-4-8-19)10-13-15(20)18(2)16(21)17-13/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,21)/b13-10-.
What are the key properties of (5Z)-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 301.42 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2185976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).