(4-carbamimidoyl-1-methyl-2,5-dioxopyrrol-3-yl)sulfanyl carbamimidothioate

C7H9N5O2S2 — CID 87399267

IUPAC(4-carbamimidoyl-1-methyl-2,5-dioxopyrrol-3-yl)sulfanyl carbamimidothioate
SMILES[H]/N=C(\N)C1=C(SS/C(N)=N/[H])C(=O)N(C)C1=O
InChIInChI=1S/C7H9N5O2S2/c1-12-5(13)2(4(8)9)3(6(12)14)15-16-7(10)11/h1H3,(H3,8,9)(H3,10,11)
InChIKeyHFFSAJTXLARAPQ-UHFFFAOYSA-N
MW259.32 g/mol
LogP-0.55
Rot. Bonds3

About (4-carbamimidoyl-1-methyl-2,5-dioxopyrrol-3-yl)sulfanyl carbamimidothioate

(4-carbamimidoyl-1-methyl-2,5-dioxopyrrol-3-yl)sulfanyl carbamimidothioate (PubChem CID 87399267) has the molecular formula C7H9N5O2S2 and a molecular weight of 259.32 g/mol. Its IUPAC name is (4-carbamimidoyl-1-methyl-2,5-dioxopyrrol-3-yl)sulfanyl carbamimidothioate.

Molecular Properties

Compound Name(4-carbamimidoyl-1-methyl-2,5-dioxopyrrol-3-yl)sulfanyl carbamimidothioate
PubChem CID87399267
Molecular FormulaC7H9N5O2S2
Molecular Weight259.32 g/mol
Exact Mass259.02
IUPAC Name(4-carbamimidoyl-1-methyl-2,5-dioxopyrrol-3-yl)sulfanyl carbamimidothioate
SMILES[H]/N=C(\N)C1=C(SS/C(N)=N/[H])C(=O)N(C)C1=O
InChIInChI=1S/C7H9N5O2S2/c1-12-5(13)2(4(8)9)3(6(12)14)15-16-7(10)11/h1H3,(H3,8,9)(H3,10,11)
InChIKeyHFFSAJTXLARAPQ-UHFFFAOYSA-N
XLogP-0.55
TPSA137.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-carbamimidoyl-1-methyl-2,5-dioxopyrrol-3-yl)sulfanyl carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[amino-[4-[amino(azaniumylidene)methyl]sulfanyl-1-methyl-2,5-dioxopyrrol-3-yl]sulfanylmethylidene]azanium
CID 58456658
(4-carbamimidoylsulfanyl-1-ethyl-2,5-dioxopyrrol-3-yl) carbamimidothioate
CID 134094475
6-(3-methyl-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl)hexyl carbamimidothioate
CID 88782676
methanol;methyl carbamimidothioate
CID 174859349
3-methyl-2-oxo-1H-benzimidazole-4-carboximidamide
CID 83877407
3-methyltriazole-4-carboximidamide;hydrochloride
CID 175806610
1,4-dimethylpyrazole-5-carboximidamide
CID 83677453
formic acid;methyl carbamimidothioate
CID 174666665
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboximidamide
CID 107786051
1,3-benzodioxol-5-ylsulfanyl carbamimidothioate
CID 129154796
4-chloro-1-methylpyrazole-5-carboximidamide
CID 83385908
1-hydroxy-3-oxoindene-2-carboximidamide
CID 137242051

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoyl-1-methyl-2,5-dioxopyrrol-3-yl)sulfanyl carbamimidothioate?
The IUPAC name of (4-carbamimidoyl-1-methyl-2,5-dioxopyrrol-3-yl)sulfanyl carbamimidothioate (CID 87399267) is (4-carbamimidoyl-1-methyl-2,5-dioxopyrrol-3-yl)sulfanyl carbamimidothioate.
What is the SMILES notation for (4-carbamimidoyl-1-methyl-2,5-dioxopyrrol-3-yl)sulfanyl carbamimidothioate?
The canonical SMILES for (4-carbamimidoyl-1-methyl-2,5-dioxopyrrol-3-yl)sulfanyl carbamimidothioate is [H]/N=C(\N)C1=C(SS/C(N)=N/[H])C(=O)N(C)C1=O.
What is the InChIKey of (4-carbamimidoyl-1-methyl-2,5-dioxopyrrol-3-yl)sulfanyl carbamimidothioate?
The InChIKey is HFFSAJTXLARAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O2S2/c1-12-5(13)2(4(8)9)3(6(12)14)15-16-7(10)11/h1H3,(H3,8,9)(H3,10,11).
What are the key properties of (4-carbamimidoyl-1-methyl-2,5-dioxopyrrol-3-yl)sulfanyl carbamimidothioate?
(4-carbamimidoyl-1-methyl-2,5-dioxopyrrol-3-yl)sulfanyl carbamimidothioate has a molecular weight of 259.32 g/mol, XLogP of -0.55, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoyl-1-methyl-2,5-dioxopyrrol-3-yl)sulfanyl carbamimidothioate is sourced from PubChem (CID 87399267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).