(1-methyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate

C6H9N3O2S — CID 65211840

IUPAC(1-methyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1CC(=O)N(C)C1=O
InChIInChI=1S/C6H9N3O2S/c1-9-4(10)2-3(5(9)11)12-6(7)8/h3H,2H2,1H3,(H3,7,8)
InChIKeyZKZUKQQBQLILEV-UHFFFAOYSA-N
MW187.22 g/mol
LogP-0.63
Rot. Bonds1

About (1-methyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate

(1-methyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate (PubChem CID 65211840) has the molecular formula C6H9N3O2S and a molecular weight of 187.22 g/mol. Its IUPAC name is (1-methyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate.

Molecular Properties

Compound Name(1-methyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
PubChem CID65211840
Molecular FormulaC6H9N3O2S
Molecular Weight187.22 g/mol
Exact Mass187.04
IUPAC Name(1-methyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1CC(=O)N(C)C1=O
InChIInChI=1S/C6H9N3O2S/c1-9-4(10)2-3(5(9)11)12-6(7)8/h3H,2H2,1H3,(H3,7,8)
InChIKeyZKZUKQQBQLILEV-UHFFFAOYSA-N
XLogP-0.63
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
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

Carbamimidothioic acid, 2-(2-oxo-1-pyrrolidinyl)ethyl ester, monohydrochloride
CID 3088182
3-(2-Oxopyrrolidin-1-yl)propyl carbamimidothioate--hydrogen chloride (1/1)
CID 3088184
2-(2-Oxopyrrolidin-1-yl)ethyl carbamimidothioate
CID 3088183
3-(2-Oxopyrrolidin-1-yl)propyl carbamimidothioate
CID 3088185
[2-Methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate
CID 3088187
CID 137318713
CID 137318713
2-(3-Methyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetamide
CID 87738650
4-(1-Methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanimidamide
CID 124113757
[N-methyl-C-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylcarbonimidoyl]azanide;yttrium
CID 157566151
N-ethyl-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide;methane
CID 174546042
[Amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium
CID 5163576
[Amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium chloride
CID 44656420

Frequently Asked Questions

What is the IUPAC name of (1-methyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate?
The IUPAC name of (1-methyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate (CID 65211840) is (1-methyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate.
What is the SMILES notation for (1-methyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate?
The canonical SMILES for (1-methyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate is [H]/N=C(\N)SC1CC(=O)N(C)C1=O.
What is the InChIKey of (1-methyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate?
The InChIKey is ZKZUKQQBQLILEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S/c1-9-4(10)2-3(5(9)11)12-6(7)8/h3H,2H2,1H3,(H3,7,8).
What are the key properties of (1-methyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate?
(1-methyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate has a molecular weight of 187.22 g/mol, XLogP of -0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate is sourced from PubChem (CID 65211840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).