[3-(diethylamino)-2,3-dioxo-1-phenylpropyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate

C27H29N3O2S — CID 5067376

IUPAC[3-(diethylamino)-2,3-dioxo-1-phenylpropyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate
SMILESCCN(CC)C(=O)C(=O)C(S/C(=N/c1ccc(C)cc1)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C27H29N3O2S/c1-4-30(5-2)26(32)24(31)25(21-12-8-6-9-13-21)33-27(28-22-14-10-7-11-15-22)29-23-18-16-20(3)17-19-23/h6-19,25H,4-5H2,1-3H3,(H,28,29)
InChIKeyKXEJTEHHDXRKSG-UHFFFAOYSA-N
MW459.62 g/mol
LogP6.01
Rot. Bonds8

About [3-(diethylamino)-2,3-dioxo-1-phenylpropyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate

[3-(diethylamino)-2,3-dioxo-1-phenylpropyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate (PubChem CID 5067376) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is [3-(diethylamino)-2,3-dioxo-1-phenylpropyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate.

Molecular Properties

Compound Name[3-(diethylamino)-2,3-dioxo-1-phenylpropyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate
PubChem CID5067376
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name[3-(diethylamino)-2,3-dioxo-1-phenylpropyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate
SMILESCCN(CC)C(=O)C(=O)C(S/C(=N/c1ccc(C)cc1)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C27H29N3O2S/c1-4-30(5-2)26(32)24(31)25(21-12-8-6-9-13-21)33-27(28-22-14-10-7-11-15-22)29-23-18-16-20(3)17-19-23/h6-19,25H,4-5H2,1-3H3,(H,28,29)
InChIKeyKXEJTEHHDXRKSG-UHFFFAOYSA-N
XLogP6.01
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate
CID 8818276
[(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate
CID 4087069
[(S)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate
CID 27046956
N',N'-diethyl-N-phenyloxamide
CID 14925038
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate
CID 7841320
ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate
CID 169440158
benzyl N'-(4-methylphenyl)-N-[(4-methylphenyl)carbamoylamino]carbamimidothioate
CID 10927602
2-[4-[[N'-(4-methylphenyl)-N-phenylcarbamimidoyl]amino]phenyl]acetamide
CID 100967758
[(R)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N,N'-diphenylcarbamimidothioate
CID 27153620
(2R)-N-(4-methylphenyl)-2-phenylbutanamide
CID 835806
(2S)-N,N-diethyl-2-phenyl-2-(phenylcarbamoylamino)acetamide
CID 110287102
N,N-diethyl-4-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzamide
CID 42905382

Frequently Asked Questions

What is the IUPAC name of [3-(diethylamino)-2,3-dioxo-1-phenylpropyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate?
The IUPAC name of [3-(diethylamino)-2,3-dioxo-1-phenylpropyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate (CID 5067376) is [3-(diethylamino)-2,3-dioxo-1-phenylpropyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate.
What is the SMILES notation for [3-(diethylamino)-2,3-dioxo-1-phenylpropyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate?
The canonical SMILES for [3-(diethylamino)-2,3-dioxo-1-phenylpropyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate is CCN(CC)C(=O)C(=O)C(S/C(=N/c1ccc(C)cc1)Nc1ccccc1)c1ccccc1.
What is the InChIKey of [3-(diethylamino)-2,3-dioxo-1-phenylpropyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate?
The InChIKey is KXEJTEHHDXRKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-4-30(5-2)26(32)24(31)25(21-12-8-6-9-13-21)33-27(28-22-14-10-7-11-15-22)29-23-18-16-20(3)17-19-23/h6-19,25H,4-5H2,1-3H3,(H,28,29).
What are the key properties of [3-(diethylamino)-2,3-dioxo-1-phenylpropyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate?
[3-(diethylamino)-2,3-dioxo-1-phenylpropyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate has a molecular weight of 459.62 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylamino)-2,3-dioxo-1-phenylpropyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate is sourced from PubChem (CID 5067376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).