[3-(3-chlorobenzoyl)-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-(3-chlorophenyl)methanone

C19H16Cl2N2O2S — CID 134115730

IUPAC[3-(3-chlorobenzoyl)-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-(3-chlorophenyl)methanone
SMILESCC1(C)CN(C(=O)c2cccc(Cl)c2)C(=S)N1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H16Cl2N2O2S/c1-19(2)11-22(16(24)12-5-3-7-14(20)9-12)18(26)23(19)17(25)13-6-4-8-15(21)10-13/h3-10H,11H2,1-2H3
InChIKeyKSBCOLPSIYKVGQ-UHFFFAOYSA-N
MW407.32 g/mol
LogP4.66
Rot. Bonds2

About [3-(3-chlorobenzoyl)-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-(3-chlorophenyl)methanone

[3-(3-chlorobenzoyl)-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-(3-chlorophenyl)methanone (PubChem CID 134115730) has the molecular formula C19H16Cl2N2O2S and a molecular weight of 407.32 g/mol. Its IUPAC name is [3-(3-chlorobenzoyl)-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[3-(3-chlorobenzoyl)-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-(3-chlorophenyl)methanone
PubChem CID134115730
Molecular FormulaC19H16Cl2N2O2S
Molecular Weight407.32 g/mol
Exact Mass406.03
IUPAC Name[3-(3-chlorobenzoyl)-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-(3-chlorophenyl)methanone
SMILESCC1(C)CN(C(=O)c2cccc(Cl)c2)C(=S)N1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H16Cl2N2O2S/c1-19(2)11-22(16(24)12-5-3-7-14(20)9-12)18(26)23(19)17(25)13-6-4-8-15(21)10-13/h3-10H,11H2,1-2H3
InChIKeyKSBCOLPSIYKVGQ-UHFFFAOYSA-N
XLogP4.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorobenzoyl)-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [3-(3-chlorobenzoyl)-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-(3-chlorophenyl)methanone (CID 134115730) is [3-(3-chlorobenzoyl)-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [3-(3-chlorobenzoyl)-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [3-(3-chlorobenzoyl)-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-(3-chlorophenyl)methanone is CC1(C)CN(C(=O)c2cccc(Cl)c2)C(=S)N1C(=O)c1cccc(Cl)c1.
What is the InChIKey of [3-(3-chlorobenzoyl)-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-(3-chlorophenyl)methanone?
The InChIKey is KSBCOLPSIYKVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O2S/c1-19(2)11-22(16(24)12-5-3-7-14(20)9-12)18(26)23(19)17(25)13-6-4-8-15(21)10-13/h3-10H,11H2,1-2H3.
What are the key properties of [3-(3-chlorobenzoyl)-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-(3-chlorophenyl)methanone?
[3-(3-chlorobenzoyl)-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-(3-chlorophenyl)methanone has a molecular weight of 407.32 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chlorobenzoyl)-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 134115730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).