[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate

C16H21N3O2S — CID 2268896

IUPAC[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate
SMILESCC/N=C(\NCC)S[C@@H]1CC(=O)N(c2cccc(C)c2)C1=O
InChIInChI=1S/C16H21N3O2S/c1-4-17-16(18-5-2)22-13-10-14(20)19(15(13)21)12-8-6-7-11(3)9-12/h6-9,13H,4-5,10H2,1-3H3,(H,17,18)/t13-/m1/s1
InChIKeyQAYBFLGNNYPCHJ-CYBMUJFWSA-N
MW319.43 g/mol
LogP2.35
Rot. Bonds4

About [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate

[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate (PubChem CID 2268896) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate.

Molecular Properties

Compound Name[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate
PubChem CID2268896
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate
SMILESCC/N=C(\NCC)S[C@@H]1CC(=O)N(c2cccc(C)c2)C1=O
InChIInChI=1S/C16H21N3O2S/c1-4-17-16(18-5-2)22-13-10-14(20)19(15(13)21)12-8-6-7-11(3)9-12/h6-9,13H,4-5,10H2,1-3H3,(H,17,18)/t13-/m1/s1
InChIKeyQAYBFLGNNYPCHJ-CYBMUJFWSA-N
XLogP2.35
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate
CID 2833588
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate
CID 19617307
[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate
CID 6552687
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-phenylcarbamimidothioate
CID 6342752
4-[(3R)-3-[N'-ethyl-N-(3-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 34361386
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-ethylcarbamimidothioate
CID 6342804
[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate
CID 40557613
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate
CID 19577622
4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 7783107
methyl 4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6343150
[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(4-fluorophenyl)carbamimidothioate
CID 4080406
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate
CID 6341722

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate?
The IUPAC name of [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate (CID 2268896) is [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate.
What is the SMILES notation for [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate?
The canonical SMILES for [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate is CC/N=C(\NCC)S[C@@H]1CC(=O)N(c2cccc(C)c2)C1=O.
What is the InChIKey of [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate?
The InChIKey is QAYBFLGNNYPCHJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-4-17-16(18-5-2)22-13-10-14(20)19(15(13)21)12-8-6-7-11(3)9-12/h6-9,13H,4-5,10H2,1-3H3,(H,17,18)/t13-/m1/s1.
What are the key properties of [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate?
[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate has a molecular weight of 319.43 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate is sourced from PubChem (CID 2268896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).