N-[(5S)-5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide

C18H15BrN4O3S — CID 1348212

IUPACN-[(5S)-5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide
SMILESNC(=O)C[C@H]1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrN4O3S/c19-12-8-6-11(7-9-12)16(25)21-23-14(10-15(20)24)17(26)22(18(23)27)13-4-2-1-3-5-13/h1-9,14H,10H2,(H2,20,24)(H,21,25)/t14-/m0/s1
InChIKeyVEQUOKTYKCTRCI-AWEZNQCLSA-N
MW447.31 g/mol
LogP1.97
Rot. Bonds5

About N-[(5S)-5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide

N-[(5S)-5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide (PubChem CID 1348212) has the molecular formula C18H15BrN4O3S and a molecular weight of 447.31 g/mol. Its IUPAC name is N-[(5S)-5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[(5S)-5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide
PubChem CID1348212
Molecular FormulaC18H15BrN4O3S
Molecular Weight447.31 g/mol
Exact Mass446.00
IUPAC NameN-[(5S)-5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide
SMILESNC(=O)C[C@H]1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrN4O3S/c19-12-8-6-11(7-9-12)16(25)21-23-14(10-15(20)24)17(26)22(18(23)27)13-4-2-1-3-5-13/h1-9,14H,10H2,(H2,20,24)(H,21,25)/t14-/m0/s1
InChIKeyVEQUOKTYKCTRCI-AWEZNQCLSA-N
XLogP1.97
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-[3-[(4-bromobenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 5079824
4-bromo-N-[3-(4-chlorophenyl)-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 5235238
4-bromo-N-[3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4609168
N-[5-(2-amino-2-oxoethyl)-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 3293736
N-[(5S)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 25407191
4-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4224283
N-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide
CID 4247107
N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 3384304
N-[5-[2-(ethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4533086
4-chloro-N-[4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4116473
3-fluoro-N-[5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4099310
ethyl N-[5-[2-(methylamino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]carbamate
CID 24797225

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide?
The IUPAC name of N-[(5S)-5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide (CID 1348212) is N-[(5S)-5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide.
What is the SMILES notation for N-[(5S)-5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide?
The canonical SMILES for N-[(5S)-5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide is NC(=O)C[C@H]1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[(5S)-5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide?
The InChIKey is VEQUOKTYKCTRCI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H15BrN4O3S/c19-12-8-6-11(7-9-12)16(25)21-23-14(10-15(20)24)17(26)22(18(23)27)13-4-2-1-3-5-13/h1-9,14H,10H2,(H2,20,24)(H,21,25)/t14-/m0/s1.
What are the key properties of N-[(5S)-5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide?
N-[(5S)-5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide has a molecular weight of 447.31 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide is sourced from PubChem (CID 1348212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).