N-[5-(2-amino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-chlorobenzamide

C13H13ClN4O3S — CID 4638138

IUPACN-[5-(2-amino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-chlorobenzamide
SMILESCN1C(=O)C(CC(N)=O)N(NC(=O)c2ccc(Cl)cc2)C1=S
InChIInChI=1S/C13H13ClN4O3S/c1-17-12(21)9(6-10(15)19)18(13(17)22)16-11(20)7-2-4-8(14)5-3-7/h2-5,9H,6H2,1H3,(H2,15,19)(H,16,20)
InChIKeyUAAOMVLVJWVDCJ-UHFFFAOYSA-N
MW340.79 g/mol
LogP0.29
Rot. Bonds4

About N-[5-(2-amino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-chlorobenzamide

N-[5-(2-amino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-chlorobenzamide (PubChem CID 4638138) has the molecular formula C13H13ClN4O3S and a molecular weight of 340.79 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[5-(2-amino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-chlorobenzamide
PubChem CID4638138
Molecular FormulaC13H13ClN4O3S
Molecular Weight340.79 g/mol
Exact Mass340.04
IUPAC NameN-[5-(2-amino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-chlorobenzamide
SMILESCN1C(=O)C(CC(N)=O)N(NC(=O)c2ccc(Cl)cc2)C1=S
InChIInChI=1S/C13H13ClN4O3S/c1-17-12(21)9(6-10(15)19)18(13(17)22)16-11(20)7-2-4-8(14)5-3-7/h2-5,9H,6H2,1H3,(H2,15,19)(H,16,20)
InChIKeyUAAOMVLVJWVDCJ-UHFFFAOYSA-N
XLogP0.29
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 50.29
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 N-[5-(2-amino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-chlorobenzamide?
The IUPAC name of N-[5-(2-amino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-chlorobenzamide (CID 4638138) is N-[5-(2-amino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-chlorobenzamide?
The canonical SMILES for N-[5-(2-amino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-chlorobenzamide is CN1C(=O)C(CC(N)=O)N(NC(=O)c2ccc(Cl)cc2)C1=S.
What is the InChIKey of N-[5-(2-amino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-chlorobenzamide?
The InChIKey is UAAOMVLVJWVDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3S/c1-17-12(21)9(6-10(15)19)18(13(17)22)16-11(20)7-2-4-8(14)5-3-7/h2-5,9H,6H2,1H3,(H2,15,19)(H,16,20).
What are the key properties of N-[5-(2-amino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-chlorobenzamide?
N-[5-(2-amino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-chlorobenzamide has a molecular weight of 340.79 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-2-oxoethyl)-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-chlorobenzamide is sourced from PubChem (CID 4638138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).