[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(diaminomethylidene)carbamimidothioate

C12H13N5O2S — CID 6338777

IUPAC[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)S[C@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C12H13N5O2S/c13-11(14)16-12(15)20-8-6-9(18)17(10(8)19)7-4-2-1-3-5-7/h1-5,8H,6H2,(H5,13,14,15,16)/t8-/m0/s1
InChIKeyXKKVQHXVMYRNJG-QMMMGPOBSA-N
MW291.34 g/mol
LogP0.26
Rot. Bonds2

About [(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(diaminomethylidene)carbamimidothioate

[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 6338777) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is [(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(diaminomethylidene)carbamimidothioate
PubChem CID6338777
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)S[C@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C12H13N5O2S/c13-11(14)16-12(15)20-8-6-9(18)17(10(8)19)7-4-2-1-3-5-7/h1-5,8H,6H2,(H5,13,14,15,16)/t8-/m0/s1
InChIKeyXKKVQHXVMYRNJG-QMMMGPOBSA-N
XLogP0.26
TPSA125.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.26
H-Bond Donors ≤ 53
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'-aminocarbamimidothioate
CID 77059887
3-[(3R)-2,5-dioxo-3-[N-[(1R)-1-phenylethyl]iminocarbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid
CID 92849317
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate
CID 2833588
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid
CID 2732736
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidothioate
CID 135852788
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidothioate
CID 135677781
[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate
CID 2833591
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetic acid
CID 711215
(1-methyl-2-oxopyrrolidin-3-yl) N-(diaminomethylidene)carbamimidothioate
CID 83082507
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
CID 132771693
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-furan-2-ylmethylideneamino]carbamimidothioate
CID 6753744
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1-thiophen-2-ylethylideneamino]carbamimidothioate
CID 7455921

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(diaminomethylidene)carbamimidothioate (CID 6338777) is [(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)S[C@H]1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of [(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is XKKVQHXVMYRNJG-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13N5O2S/c13-11(14)16-12(15)20-8-6-9(18)17(10(8)19)7-4-2-1-3-5-7/h1-5,8H,6H2,(H5,13,14,15,16)/t8-/m0/s1.
What are the key properties of [(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(diaminomethylidene)carbamimidothioate?
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 291.34 g/mol, XLogP of 0.26, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 6338777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).