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

C17H21N3OS — CID 891056

IUPAC(5Z)-1,3-dimethyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1N1CCCC1
InChIInChI=1S/C17H21N3OS/c1-12-10-13(6-7-14(12)20-8-4-5-9-20)11-15-16(21)19(3)17(22)18(15)2/h6-7,10-11H,4-5,8-9H2,1-3H3/b15-11-
InChIKeyXUMLZVOJZSCVFY-PTNGSMBKSA-N
MW315.44 g/mol
LogP2.62
Rot. Bonds2

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

(5Z)-1,3-dimethyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 891056) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (5Z)-1,3-dimethyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-1,3-dimethyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID891056
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(5Z)-1,3-dimethyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1N1CCCC1
InChIInChI=1S/C17H21N3OS/c1-12-10-13(6-7-14(12)20-8-4-5-9-20)11-15-16(21)19(3)17(22)18(15)2/h6-7,10-11H,4-5,8-9H2,1-3H3/b15-11-
InChIKeyXUMLZVOJZSCVFY-PTNGSMBKSA-N
XLogP2.62
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.62
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-1,3-dimethyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-1,3-dimethyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 891056) is (5Z)-1,3-dimethyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-1,3-dimethyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-1,3-dimethyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1N1CCCC1.
What is the InChIKey of (5Z)-1,3-dimethyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XUMLZVOJZSCVFY-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-12-10-13(6-7-14(12)20-8-4-5-9-20)11-15-16(21)19(3)17(22)18(15)2/h6-7,10-11H,4-5,8-9H2,1-3H3/b15-11-.
What are the key properties of (5Z)-1,3-dimethyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-1,3-dimethyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 315.44 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1,3-dimethyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 891056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).