[2-(formazan-3-ylsulfanylmethyl)-4-methyl-2-(2-methylpropyl)pentyl] N'-amino-N-iminocarbamimidothioate

C13H28N8S2 — CID 174375098

IUPAC[2-(formazan-3-ylsulfanylmethyl)-4-methyl-2-(2-methylpropyl)pentyl] N'-amino-N-iminocarbamimidothioate
SMILES[H]/N=N/C(=NN)SCC(CSC(=NN)/N=N/[H])(CC(C)C)CC(C)C
InChIInChI=1S/C13H28N8S2/c1-9(2)5-13(6-10(3)4,7-22-11(18-14)19-15)8-23-12(20-16)21-17/h9-10,14,16H,5-8,15,17H2,1-4H3/b18-14+,19-11?,20-16+,21-12?
InChIKeyASOUORSGVGNQHY-OQVRPXRYSA-N
MW360.56 g/mol
LogP4.05
Rot. Bonds8

About [2-(formazan-3-ylsulfanylmethyl)-4-methyl-2-(2-methylpropyl)pentyl] N'-amino-N-iminocarbamimidothioate

[2-(formazan-3-ylsulfanylmethyl)-4-methyl-2-(2-methylpropyl)pentyl] N'-amino-N-iminocarbamimidothioate (PubChem CID 174375098) has the molecular formula C13H28N8S2 and a molecular weight of 360.56 g/mol. Its IUPAC name is [2-(formazan-3-ylsulfanylmethyl)-4-methyl-2-(2-methylpropyl)pentyl] N'-amino-N-iminocarbamimidothioate.

Molecular Properties

Compound Name[2-(formazan-3-ylsulfanylmethyl)-4-methyl-2-(2-methylpropyl)pentyl] N'-amino-N-iminocarbamimidothioate
PubChem CID174375098
Molecular FormulaC13H28N8S2
Molecular Weight360.56 g/mol
Exact Mass360.19
IUPAC Name[2-(formazan-3-ylsulfanylmethyl)-4-methyl-2-(2-methylpropyl)pentyl] N'-amino-N-iminocarbamimidothioate
SMILES[H]/N=N/C(=NN)SCC(CSC(=NN)/N=N/[H])(CC(C)C)CC(C)C
InChIInChI=1S/C13H28N8S2/c1-9(2)5-13(6-10(3)4,7-22-11(18-14)19-15)8-23-12(20-16)21-17/h9-10,14,16H,5-8,15,17H2,1-4H3/b18-14+,19-11?,20-16+,21-12?
InChIKeyASOUORSGVGNQHY-OQVRPXRYSA-N
XLogP4.05
TPSA149.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.56
LogP ≤ 54.05
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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Related Compounds

3-formazan-3-ylsulfanylpropyl N'-amino-N-iminocarbamimidothioate
CID 174430826
(2-cyclohexyl-3-formazan-3-ylsulfanylpropyl) N'-amino-N-iminocarbamimidothioate
CID 174388118
bis(2,6-dimethyl-4,4-bis(2-methylpropyl)heptane);methane
CID 159457084
1-N',3-N'-diamino-1-N,3-N-diiminopropanediimidamide
CID 152539048
2-cyano-3,3-bis(formazan-3-ylsulfanyl)prop-2-enoic acid
CID 174433726
2,6-dimethyl-4,4-bis(2-methylpropyl)heptane-2,6-diol
CID 15152905
N'-amino-N-imino-2,2,6-trimethyl-5-oxoheptanimidamide;ethane
CID 142311021
(6-formazan-3-ylsulfanyl-5-methyl-3-pyridinyl) N'-amino-N-iminocarbamimidothioate
CID 174641003
selenocarbazone
CID 88829334
1,1-difluoro-2,4-dimethylpentan-2-ol
CID 80605708
3-amino-5-methylhexan-3-ol
CID 19828897
4-methyl-2,2-bis(2-methylpropyl)pentanamide
CID 170848547

Frequently Asked Questions

What is the IUPAC name of [2-(formazan-3-ylsulfanylmethyl)-4-methyl-2-(2-methylpropyl)pentyl] N'-amino-N-iminocarbamimidothioate?
The IUPAC name of [2-(formazan-3-ylsulfanylmethyl)-4-methyl-2-(2-methylpropyl)pentyl] N'-amino-N-iminocarbamimidothioate (CID 174375098) is [2-(formazan-3-ylsulfanylmethyl)-4-methyl-2-(2-methylpropyl)pentyl] N'-amino-N-iminocarbamimidothioate.
What is the SMILES notation for [2-(formazan-3-ylsulfanylmethyl)-4-methyl-2-(2-methylpropyl)pentyl] N'-amino-N-iminocarbamimidothioate?
The canonical SMILES for [2-(formazan-3-ylsulfanylmethyl)-4-methyl-2-(2-methylpropyl)pentyl] N'-amino-N-iminocarbamimidothioate is [H]/N=N/C(=NN)SCC(CSC(=NN)/N=N/[H])(CC(C)C)CC(C)C.
What is the InChIKey of [2-(formazan-3-ylsulfanylmethyl)-4-methyl-2-(2-methylpropyl)pentyl] N'-amino-N-iminocarbamimidothioate?
The InChIKey is ASOUORSGVGNQHY-OQVRPXRYSA-N. The full InChI is InChI=1S/C13H28N8S2/c1-9(2)5-13(6-10(3)4,7-22-11(18-14)19-15)8-23-12(20-16)21-17/h9-10,14,16H,5-8,15,17H2,1-4H3/b18-14+,19-11?,20-16+,21-12?.
What are the key properties of [2-(formazan-3-ylsulfanylmethyl)-4-methyl-2-(2-methylpropyl)pentyl] N'-amino-N-iminocarbamimidothioate?
[2-(formazan-3-ylsulfanylmethyl)-4-methyl-2-(2-methylpropyl)pentyl] N'-amino-N-iminocarbamimidothioate has a molecular weight of 360.56 g/mol, XLogP of 4.05, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(formazan-3-ylsulfanylmethyl)-4-methyl-2-(2-methylpropyl)pentyl] N'-amino-N-iminocarbamimidothioate is sourced from PubChem (CID 174375098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).