1-[3-(phenylcarbamoyl)-2-sulfanylideneimidazolidin-1-yl]propan-2-yl N-(3,4-dichlorophenyl)carbamate

C20H20Cl2N4O3S — CID 132767726

IUPAC1-[3-(phenylcarbamoyl)-2-sulfanylideneimidazolidin-1-yl]propan-2-yl N-(3,4-dichlorophenyl)carbamate
SMILESCC(CN1CCN(C(=O)Nc2ccccc2)C1=S)OC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N4O3S/c1-13(29-19(28)24-15-7-8-16(21)17(22)11-15)12-25-9-10-26(20(25)30)18(27)23-14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3,(H,23,27)(H,24,28)
InChIKeyJXBAOLQIGGRVBK-UHFFFAOYSA-N
MW467.38 g/mol
LogP5.07
Rot. Bonds5

About 1-[3-(phenylcarbamoyl)-2-sulfanylideneimidazolidin-1-yl]propan-2-yl N-(3,4-dichlorophenyl)carbamate

1-[3-(phenylcarbamoyl)-2-sulfanylideneimidazolidin-1-yl]propan-2-yl N-(3,4-dichlorophenyl)carbamate (PubChem CID 132767726) has the molecular formula C20H20Cl2N4O3S and a molecular weight of 467.38 g/mol. Its IUPAC name is 1-[3-(phenylcarbamoyl)-2-sulfanylideneimidazolidin-1-yl]propan-2-yl N-(3,4-dichlorophenyl)carbamate.

Molecular Properties

Compound Name1-[3-(phenylcarbamoyl)-2-sulfanylideneimidazolidin-1-yl]propan-2-yl N-(3,4-dichlorophenyl)carbamate
PubChem CID132767726
Molecular FormulaC20H20Cl2N4O3S
Molecular Weight467.38 g/mol
Exact Mass466.06
IUPAC Name1-[3-(phenylcarbamoyl)-2-sulfanylideneimidazolidin-1-yl]propan-2-yl N-(3,4-dichlorophenyl)carbamate
SMILESCC(CN1CCN(C(=O)Nc2ccccc2)C1=S)OC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N4O3S/c1-13(29-19(28)24-15-7-8-16(21)17(22)11-15)12-25-9-10-26(20(25)30)18(27)23-14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3,(H,23,27)(H,24,28)
InChIKeyJXBAOLQIGGRVBK-UHFFFAOYSA-N
XLogP5.07
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.38
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[3-(phenylcarbamoyl)-2-sulfanylideneimidazolidin-1-yl]propan-2-yl N-(3,4-dichlorophenyl)carbamate?
The IUPAC name of 1-[3-(phenylcarbamoyl)-2-sulfanylideneimidazolidin-1-yl]propan-2-yl N-(3,4-dichlorophenyl)carbamate (CID 132767726) is 1-[3-(phenylcarbamoyl)-2-sulfanylideneimidazolidin-1-yl]propan-2-yl N-(3,4-dichlorophenyl)carbamate.
What is the SMILES notation for 1-[3-(phenylcarbamoyl)-2-sulfanylideneimidazolidin-1-yl]propan-2-yl N-(3,4-dichlorophenyl)carbamate?
The canonical SMILES for 1-[3-(phenylcarbamoyl)-2-sulfanylideneimidazolidin-1-yl]propan-2-yl N-(3,4-dichlorophenyl)carbamate is CC(CN1CCN(C(=O)Nc2ccccc2)C1=S)OC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[3-(phenylcarbamoyl)-2-sulfanylideneimidazolidin-1-yl]propan-2-yl N-(3,4-dichlorophenyl)carbamate?
The InChIKey is JXBAOLQIGGRVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O3S/c1-13(29-19(28)24-15-7-8-16(21)17(22)11-15)12-25-9-10-26(20(25)30)18(27)23-14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 1-[3-(phenylcarbamoyl)-2-sulfanylideneimidazolidin-1-yl]propan-2-yl N-(3,4-dichlorophenyl)carbamate?
1-[3-(phenylcarbamoyl)-2-sulfanylideneimidazolidin-1-yl]propan-2-yl N-(3,4-dichlorophenyl)carbamate has a molecular weight of 467.38 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(phenylcarbamoyl)-2-sulfanylideneimidazolidin-1-yl]propan-2-yl N-(3,4-dichlorophenyl)carbamate is sourced from PubChem (CID 132767726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).