(N'-methanimidoylcarbamimidoyl)sulfanyl N-methanimidoylethanimidothioate

C5H9N5S2 — CID 123419099

IUPAC(N'-methanimidoylcarbamimidoyl)sulfanyl N-methanimidoylethanimidothioate
SMILES[H]/N=C/N=C(\C)SS/C(N)=N/C=N/[H]
InChIInChI=1S/C5H9N5S2/c1-4(9-2-6)11-12-5(8)10-3-7/h2-3,6H,1H3,(H3,7,8,10)/b6-2+,9-4+
InChIKeyIHBUQDXHMMLDNK-MXHAZWSOSA-N
MW203.30 g/mol
LogP1.32
Rot. Bonds2

About (N'-methanimidoylcarbamimidoyl)sulfanyl N-methanimidoylethanimidothioate

(N'-methanimidoylcarbamimidoyl)sulfanyl N-methanimidoylethanimidothioate (PubChem CID 123419099) has the molecular formula C5H9N5S2 and a molecular weight of 203.30 g/mol. Its IUPAC name is (N'-methanimidoylcarbamimidoyl)sulfanyl N-methanimidoylethanimidothioate.

Molecular Properties

Compound Name(N'-methanimidoylcarbamimidoyl)sulfanyl N-methanimidoylethanimidothioate
PubChem CID123419099
Molecular FormulaC5H9N5S2
Molecular Weight203.30 g/mol
Exact Mass203.03
IUPAC Name(N'-methanimidoylcarbamimidoyl)sulfanyl N-methanimidoylethanimidothioate
SMILES[H]/N=C/N=C(\C)SS/C(N)=N/C=N/[H]
InChIInChI=1S/C5H9N5S2/c1-4(9-2-6)11-12-5(8)10-3-7/h2-3,6H,1H3,(H3,7,8,10)/b6-2+,9-4+
InChIKeyIHBUQDXHMMLDNK-MXHAZWSOSA-N
XLogP1.32
TPSA98.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.30
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (N'-methanimidoylcarbamimidoyl)sulfanyl N-methanimidoylethanimidothioate?
The IUPAC name of (N'-methanimidoylcarbamimidoyl)sulfanyl N-methanimidoylethanimidothioate (CID 123419099) is (N'-methanimidoylcarbamimidoyl)sulfanyl N-methanimidoylethanimidothioate.
What is the SMILES notation for (N'-methanimidoylcarbamimidoyl)sulfanyl N-methanimidoylethanimidothioate?
The canonical SMILES for (N'-methanimidoylcarbamimidoyl)sulfanyl N-methanimidoylethanimidothioate is [H]/N=C/N=C(\C)SS/C(N)=N/C=N/[H].
What is the InChIKey of (N'-methanimidoylcarbamimidoyl)sulfanyl N-methanimidoylethanimidothioate?
The InChIKey is IHBUQDXHMMLDNK-MXHAZWSOSA-N. The full InChI is InChI=1S/C5H9N5S2/c1-4(9-2-6)11-12-5(8)10-3-7/h2-3,6H,1H3,(H3,7,8,10)/b6-2+,9-4+.
What are the key properties of (N'-methanimidoylcarbamimidoyl)sulfanyl N-methanimidoylethanimidothioate?
(N'-methanimidoylcarbamimidoyl)sulfanyl N-methanimidoylethanimidothioate has a molecular weight of 203.30 g/mol, XLogP of 1.32, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (N'-methanimidoylcarbamimidoyl)sulfanyl N-methanimidoylethanimidothioate is sourced from PubChem (CID 123419099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).