(5Z)-3-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

C19H18ClN3OS — CID 127045606

IUPAC(5Z)-3-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C19H18ClN3OS/c1-21(2)15-9-7-13(8-10-15)11-17-18(24)23(19(25)22(17)3)16-6-4-5-14(20)12-16/h4-12H,1-3H3/b17-11-
InChIKeyCLPDZGRIJGBFCH-BOPFTXTBSA-N
MW371.89 g/mol
LogP4.01
Rot. Bonds3

About (5Z)-3-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-3-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 127045606) has the molecular formula C19H18ClN3OS and a molecular weight of 371.89 g/mol. Its IUPAC name is (5Z)-3-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID127045606
Molecular FormulaC19H18ClN3OS
Molecular Weight371.89 g/mol
Exact Mass371.09
IUPAC Name(5Z)-3-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C19H18ClN3OS/c1-21(2)15-9-7-13(8-10-15)11-17-18(24)23(19(25)22(17)3)16-6-4-5-14(20)12-16/h4-12H,1-3H3/b17-11-
InChIKeyCLPDZGRIJGBFCH-BOPFTXTBSA-N
XLogP4.01
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 54.01
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)-3-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 127045606) is (5Z)-3-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is CN1C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(N(C)C)cc1.
What is the InChIKey of (5Z)-3-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is CLPDZGRIJGBFCH-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H18ClN3OS/c1-21(2)15-9-7-13(8-10-15)11-17-18(24)23(19(25)22(17)3)16-6-4-5-14(20)12-16/h4-12H,1-3H3/b17-11-.
What are the key properties of (5Z)-3-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 371.89 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 127045606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).