2-(6-methylsulfanyl-6-sulfanylhexyl)guanidine

C8H19N3S2 — CID 130292638

IUPAC2-(6-methylsulfanyl-6-sulfanylhexyl)guanidine
SMILESCSC(S)CCCCCN=C(N)N
InChIInChI=1S/C8H19N3S2/c1-13-7(12)5-3-2-4-6-11-8(9)10/h7,12H,2-6H2,1H3,(H4,9,10,11)
InChIKeyLKKSIHCIELMXBD-UHFFFAOYSA-N
MW221.39 g/mol
LogP1.44
Rot. Bonds7

About 2-(6-methylsulfanyl-6-sulfanylhexyl)guanidine

2-(6-methylsulfanyl-6-sulfanylhexyl)guanidine (PubChem CID 130292638) has the molecular formula C8H19N3S2 and a molecular weight of 221.39 g/mol. Its IUPAC name is 2-(6-methylsulfanyl-6-sulfanylhexyl)guanidine.

Molecular Properties

Compound Name2-(6-methylsulfanyl-6-sulfanylhexyl)guanidine
PubChem CID130292638
Molecular FormulaC8H19N3S2
Molecular Weight221.39 g/mol
Exact Mass221.10
IUPAC Name2-(6-methylsulfanyl-6-sulfanylhexyl)guanidine
SMILESCSC(S)CCCCCN=C(N)N
InChIInChI=1S/C8H19N3S2/c1-13-7(12)5-3-2-4-6-11-8(9)10/h7,12H,2-6H2,1H3,(H4,9,10,11)
InChIKeyLKKSIHCIELMXBD-UHFFFAOYSA-N
XLogP1.44
TPSA64.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(6-methylsulfanylhexyl)guanidine
CID 59806974
2-[(5S)-5-butyldodecyl]guanidine
CID 155411805
2-[16-(methylamino)-17-oxooctadecyl]guanidine
CID 149014155
ethane;2-(4-methylpentyl)guanidine
CID 170602256
17-(diaminomethylideneamino)-3-hydroxyheptadecanoic acid
CID 122554434
2-[(5S)-5-amino-6-oxohexyl]guanidine
CID 22853450
2-(4-aminoheptyl)guanidine;dihydrochloride
CID 167727612
2-(4-aminobutyl)guanidine
CID 22560045
2-(6-oxohenicosyl)guanidine
CID 163454706
6-[[N'-[6-(diaminomethylideneamino)hexyl]carbamimidoyl]amino]heptanamide
CID 170367414
bis[8-(diaminomethylideneamino)octyl]azanium
CID 22618664
2-(4-butyloctyl)guanidine
CID 167172231

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylsulfanyl-6-sulfanylhexyl)guanidine?
The IUPAC name of 2-(6-methylsulfanyl-6-sulfanylhexyl)guanidine (CID 130292638) is 2-(6-methylsulfanyl-6-sulfanylhexyl)guanidine.
What is the SMILES notation for 2-(6-methylsulfanyl-6-sulfanylhexyl)guanidine?
The canonical SMILES for 2-(6-methylsulfanyl-6-sulfanylhexyl)guanidine is CSC(S)CCCCCN=C(N)N.
What is the InChIKey of 2-(6-methylsulfanyl-6-sulfanylhexyl)guanidine?
The InChIKey is LKKSIHCIELMXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3S2/c1-13-7(12)5-3-2-4-6-11-8(9)10/h7,12H,2-6H2,1H3,(H4,9,10,11).
What are the key properties of 2-(6-methylsulfanyl-6-sulfanylhexyl)guanidine?
2-(6-methylsulfanyl-6-sulfanylhexyl)guanidine has a molecular weight of 221.39 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylsulfanyl-6-sulfanylhexyl)guanidine is sourced from PubChem (CID 130292638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).