4-chloro-N-[(5S)-3-methyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide

C14H15ClN4O3S — CID 1345897

IUPAC4-chloro-N-[(5S)-3-methyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESCNC(=O)C[C@H]1C(=O)N(C)C(=S)N1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN4O3S/c1-16-11(20)7-10-13(22)18(2)14(23)19(10)17-12(21)8-3-5-9(15)6-4-8/h3-6,10H,7H2,1-2H3,(H,16,20)(H,17,21)/t10-/m0/s1
InChIKeyIMULHRKDDZBFNL-JTQLQIEISA-N
MW354.82 g/mol
LogP0.55
Rot. Bonds4

About 4-chloro-N-[(5S)-3-methyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide

4-chloro-N-[(5S)-3-methyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (PubChem CID 1345897) has the molecular formula C14H15ClN4O3S and a molecular weight of 354.82 g/mol. Its IUPAC name is 4-chloro-N-[(5S)-3-methyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(5S)-3-methyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
PubChem CID1345897
Molecular FormulaC14H15ClN4O3S
Molecular Weight354.82 g/mol
Exact Mass354.06
IUPAC Name4-chloro-N-[(5S)-3-methyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESCNC(=O)C[C@H]1C(=O)N(C)C(=S)N1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN4O3S/c1-16-11(20)7-10-13(22)18(2)14(23)19(10)17-12(21)8-3-5-9(15)6-4-8/h3-6,10H,7H2,1-2H3,(H,16,20)(H,17,21)/t10-/m0/s1
InChIKeyIMULHRKDDZBFNL-JTQLQIEISA-N
XLogP0.55
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 50.55
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

4-chloro-N-[(5S)-5-[2-(ethylamino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 1263299
methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 3263367
4-chloro-N-[(5S)-5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 1263183
4-bromo-N-[(5R)-5-[2-(3-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 1046458
N-[3-ethyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide
CID 19584922
4-bromo-N-[3-(4-chlorophenyl)-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 5235238
methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4518808
2,4-dichloro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 19585042
4-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4224283
N-[(5R)-5-[2-(4-chloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-4-carboxamide
CID 40927258
N-[3-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide
CID 5017596
4-bromo-N-[3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4609168

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5S)-3-methyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The IUPAC name of 4-chloro-N-[(5S)-3-methyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (CID 1345897) is 4-chloro-N-[(5S)-3-methyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(5S)-3-methyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(5S)-3-methyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is CNC(=O)C[C@H]1C(=O)N(C)C(=S)N1NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(5S)-3-methyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The InChIKey is IMULHRKDDZBFNL-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15ClN4O3S/c1-16-11(20)7-10-13(22)18(2)14(23)19(10)17-12(21)8-3-5-9(15)6-4-8/h3-6,10H,7H2,1-2H3,(H,16,20)(H,17,21)/t10-/m0/s1.
What are the key properties of 4-chloro-N-[(5S)-3-methyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
4-chloro-N-[(5S)-3-methyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide has a molecular weight of 354.82 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5S)-3-methyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is sourced from PubChem (CID 1345897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).