(2-cyclohexyl-3-formazan-3-ylsulfanylpropyl) N'-amino-N-iminocarbamimidothioate

C11H22N8S2 — CID 174388118

IUPAC(2-cyclohexyl-3-formazan-3-ylsulfanylpropyl) N'-amino-N-iminocarbamimidothioate
SMILES[H]/N=N/C(=NN)SCC(CSC(=NN)/N=N/[H])C1CCCCC1
InChIInChI=1S/C11H22N8S2/c12-16-10(17-13)20-6-9(7-21-11(18-14)19-15)8-4-2-1-3-5-8/h8-9,12,14H,1-7,13,15H2/b16-12+,17-10?,18-14+,19-11?
InChIKeyKTJBABPYQAYNJQ-ILYCNGSJSA-N
MW330.49 g/mol
LogP3.17
Rot. Bonds5

About (2-cyclohexyl-3-formazan-3-ylsulfanylpropyl) N'-amino-N-iminocarbamimidothioate

(2-cyclohexyl-3-formazan-3-ylsulfanylpropyl) N'-amino-N-iminocarbamimidothioate (PubChem CID 174388118) has the molecular formula C11H22N8S2 and a molecular weight of 330.49 g/mol. Its IUPAC name is (2-cyclohexyl-3-formazan-3-ylsulfanylpropyl) N'-amino-N-iminocarbamimidothioate.

Molecular Properties

Compound Name(2-cyclohexyl-3-formazan-3-ylsulfanylpropyl) N'-amino-N-iminocarbamimidothioate
PubChem CID174388118
Molecular FormulaC11H22N8S2
Molecular Weight330.49 g/mol
Exact Mass330.14
IUPAC Name(2-cyclohexyl-3-formazan-3-ylsulfanylpropyl) N'-amino-N-iminocarbamimidothioate
SMILES[H]/N=N/C(=NN)SCC(CSC(=NN)/N=N/[H])C1CCCCC1
InChIInChI=1S/C11H22N8S2/c12-16-10(17-13)20-6-9(7-21-11(18-14)19-15)8-4-2-1-3-5-8/h8-9,12,14H,1-7,13,15H2/b16-12+,17-10?,18-14+,19-11?
InChIKeyKTJBABPYQAYNJQ-ILYCNGSJSA-N
XLogP3.17
TPSA149.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 (2-cyclohexyl-3-formazan-3-ylsulfanylpropyl) N'-amino-N-iminocarbamimidothioate?
The IUPAC name of (2-cyclohexyl-3-formazan-3-ylsulfanylpropyl) N'-amino-N-iminocarbamimidothioate (CID 174388118) is (2-cyclohexyl-3-formazan-3-ylsulfanylpropyl) N'-amino-N-iminocarbamimidothioate.
What is the SMILES notation for (2-cyclohexyl-3-formazan-3-ylsulfanylpropyl) N'-amino-N-iminocarbamimidothioate?
The canonical SMILES for (2-cyclohexyl-3-formazan-3-ylsulfanylpropyl) N'-amino-N-iminocarbamimidothioate is [H]/N=N/C(=NN)SCC(CSC(=NN)/N=N/[H])C1CCCCC1.
What is the InChIKey of (2-cyclohexyl-3-formazan-3-ylsulfanylpropyl) N'-amino-N-iminocarbamimidothioate?
The InChIKey is KTJBABPYQAYNJQ-ILYCNGSJSA-N. The full InChI is InChI=1S/C11H22N8S2/c12-16-10(17-13)20-6-9(7-21-11(18-14)19-15)8-4-2-1-3-5-8/h8-9,12,14H,1-7,13,15H2/b16-12+,17-10?,18-14+,19-11?.
What are the key properties of (2-cyclohexyl-3-formazan-3-ylsulfanylpropyl) N'-amino-N-iminocarbamimidothioate?
(2-cyclohexyl-3-formazan-3-ylsulfanylpropyl) N'-amino-N-iminocarbamimidothioate has a molecular weight of 330.49 g/mol, XLogP of 3.17, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-3-formazan-3-ylsulfanylpropyl) N'-amino-N-iminocarbamimidothioate is sourced from PubChem (CID 174388118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).