3-formazan-3-ylsulfanylpropyl N'-amino-N-iminocarbamimidothioate

C5H12N8S2 — CID 174430826

IUPAC3-formazan-3-ylsulfanylpropyl N'-amino-N-iminocarbamimidothioate
SMILES[H]/N=N/C(=NN)SCCCSC(=NN)/N=N/[H]
InChIInChI=1S/C5H12N8S2/c6-10-4(11-7)14-2-1-3-15-5(12-8)13-9/h6,8H,1-3,7,9H2/b10-6+,11-4?,12-8+,13-5?
InChIKeyDZDYJNDHCWGGGD-XBGTYGKLSA-N
MW248.34 g/mol
LogP1.36
Rot. Bonds4

About 3-formazan-3-ylsulfanylpropyl N'-amino-N-iminocarbamimidothioate

3-formazan-3-ylsulfanylpropyl N'-amino-N-iminocarbamimidothioate (PubChem CID 174430826) has the molecular formula C5H12N8S2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 3-formazan-3-ylsulfanylpropyl N'-amino-N-iminocarbamimidothioate.

Molecular Properties

Compound Name3-formazan-3-ylsulfanylpropyl N'-amino-N-iminocarbamimidothioate
PubChem CID174430826
Molecular FormulaC5H12N8S2
Molecular Weight248.34 g/mol
Exact Mass248.06
IUPAC Name3-formazan-3-ylsulfanylpropyl N'-amino-N-iminocarbamimidothioate
SMILES[H]/N=N/C(=NN)SCCCSC(=NN)/N=N/[H]
InChIInChI=1S/C5H12N8S2/c6-10-4(11-7)14-2-1-3-15-5(12-8)13-9/h6,8H,1-3,7,9H2/b10-6+,11-4?,12-8+,13-5?
InChIKeyDZDYJNDHCWGGGD-XBGTYGKLSA-N
XLogP1.36
TPSA149.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2-(formazan-3-ylsulfanylmethyl)-4-methyl-2-(2-methylpropyl)pentyl] N'-amino-N-iminocarbamimidothioate
CID 174375098
(2-cyclohexyl-3-formazan-3-ylsulfanylpropyl) N'-amino-N-iminocarbamimidothioate
CID 174388118
3-[(Z)-C-aminocarbonohydrazonoyl]sulfanylpropyl N'-aminocarbamimidothioate
CID 5473868
1-N',3-N'-diamino-1-N,3-N-diiminopropanediimidamide
CID 152539048
3-hydroxypropyl 2-amino-2-hydrazinylideneethanimidothioate
CID 87974134
4-[(Z)-C-aminocarbonohydrazonoyl]sulfanylbutyl N'-aminocarbamimidothioate
CID 54603017
selenocarbazone
CID 88829334
2-cyano-3,3-bis(formazan-3-ylsulfanyl)prop-2-enoic acid
CID 174433726
4-[(E)-C-aminocarbonohydrazonoyl]sulfanylbutyl N'-aminocarbamimidothioate;dihydroiodide
CID 131882361
(6-formazan-3-ylsulfanyl-5-methyl-3-pyridinyl) N'-amino-N-iminocarbamimidothioate
CID 174641003
4,4,4-trifluorobutyl carbamimidothioate
CID 87719509
6-hydroxyhexyl N'-aminocarbamimidothioate
CID 107707344

Frequently Asked Questions

What is the IUPAC name of 3-formazan-3-ylsulfanylpropyl N'-amino-N-iminocarbamimidothioate?
The IUPAC name of 3-formazan-3-ylsulfanylpropyl N'-amino-N-iminocarbamimidothioate (CID 174430826) is 3-formazan-3-ylsulfanylpropyl N'-amino-N-iminocarbamimidothioate.
What is the SMILES notation for 3-formazan-3-ylsulfanylpropyl N'-amino-N-iminocarbamimidothioate?
The canonical SMILES for 3-formazan-3-ylsulfanylpropyl N'-amino-N-iminocarbamimidothioate is [H]/N=N/C(=NN)SCCCSC(=NN)/N=N/[H].
What is the InChIKey of 3-formazan-3-ylsulfanylpropyl N'-amino-N-iminocarbamimidothioate?
The InChIKey is DZDYJNDHCWGGGD-XBGTYGKLSA-N. The full InChI is InChI=1S/C5H12N8S2/c6-10-4(11-7)14-2-1-3-15-5(12-8)13-9/h6,8H,1-3,7,9H2/b10-6+,11-4?,12-8+,13-5?.
What are the key properties of 3-formazan-3-ylsulfanylpropyl N'-amino-N-iminocarbamimidothioate?
3-formazan-3-ylsulfanylpropyl N'-amino-N-iminocarbamimidothioate has a molecular weight of 248.34 g/mol, XLogP of 1.36, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formazan-3-ylsulfanylpropyl N'-amino-N-iminocarbamimidothioate is sourced from PubChem (CID 174430826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).