(1-methyl-2-oxopyrrolidin-3-yl) N-(diaminomethylidene)carbamimidothioate

C7H13N5OS — CID 83082507

IUPAC(1-methyl-2-oxopyrrolidin-3-yl) N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SC1CCN(C)C1=O
InChIInChI=1S/C7H13N5OS/c1-12-3-2-4(5(12)13)14-7(10)11-6(8)9/h4H,2-3H2,1H3,(H5,8,9,10,11)
InChIKeyAAHWFGJFRMLSOK-UHFFFAOYSA-N
MW215.28 g/mol
LogP-0.84
Rot. Bonds1

About (1-methyl-2-oxopyrrolidin-3-yl) N-(diaminomethylidene)carbamimidothioate

(1-methyl-2-oxopyrrolidin-3-yl) N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082507) has the molecular formula C7H13N5OS and a molecular weight of 215.28 g/mol. Its IUPAC name is (1-methyl-2-oxopyrrolidin-3-yl) N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(1-methyl-2-oxopyrrolidin-3-yl) N-(diaminomethylidene)carbamimidothioate
PubChem CID83082507
Molecular FormulaC7H13N5OS
Molecular Weight215.28 g/mol
Exact Mass215.08
IUPAC Name(1-methyl-2-oxopyrrolidin-3-yl) N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SC1CCN(C)C1=O
InChIInChI=1S/C7H13N5OS/c1-12-3-2-4(5(12)13)14-7(10)11-6(8)9/h4H,2-3H2,1H3,(H5,8,9,10,11)
InChIKeyAAHWFGJFRMLSOK-UHFFFAOYSA-N
XLogP-0.84
TPSA108.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-oxopyrrolidin-3-yl) N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (1-methyl-2-oxopyrrolidin-3-yl) N-(diaminomethylidene)carbamimidothioate (CID 83082507) is (1-methyl-2-oxopyrrolidin-3-yl) N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (1-methyl-2-oxopyrrolidin-3-yl) N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (1-methyl-2-oxopyrrolidin-3-yl) N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SC1CCN(C)C1=O.
What is the InChIKey of (1-methyl-2-oxopyrrolidin-3-yl) N-(diaminomethylidene)carbamimidothioate?
The InChIKey is AAHWFGJFRMLSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5OS/c1-12-3-2-4(5(12)13)14-7(10)11-6(8)9/h4H,2-3H2,1H3,(H5,8,9,10,11).
What are the key properties of (1-methyl-2-oxopyrrolidin-3-yl) N-(diaminomethylidene)carbamimidothioate?
(1-methyl-2-oxopyrrolidin-3-yl) N-(diaminomethylidene)carbamimidothioate has a molecular weight of 215.28 g/mol, XLogP of -0.84, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-oxopyrrolidin-3-yl) N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).