1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C16H32IN3S — CID 111626845

IUPAC1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCCC1CC2CCC1C2.I
InChIInChI=1S/C16H31N3S.HI/c1-17-16(18-8-3-4-10-20-2)19-9-7-15-12-13-5-6-14(15)11-13;/h13-15H,3-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyCWXHFHGVPJNPNS-UHFFFAOYSA-N
MW425.42 g/mol
LogP3.74
Rot. Bonds8

About 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111626845) has the molecular formula C16H32IN3S and a molecular weight of 425.42 g/mol. Its IUPAC name is 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111626845
Molecular FormulaC16H32IN3S
Molecular Weight425.42 g/mol
Exact Mass425.14
IUPAC Name1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCCC1CC2CCC1C2.I
InChIInChI=1S/C16H31N3S.HI/c1-17-16(18-8-3-4-10-20-2)19-9-7-15-12-13-5-6-14(15)11-13;/h13-15H,3-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyCWXHFHGVPJNPNS-UHFFFAOYSA-N
XLogP3.74
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-cyclopentylpropyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626175
1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626099
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111629054
1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110934362
N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111627763
1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314357
1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109428982
1-(2-cyclopropylethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111604908
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626721
1-(2-methoxyethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626781
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111628280
2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine
CID 111626506

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111626845) is 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is C/N=C(\NCCCCSC)NCCC1CC2CCC1C2.I.
What is the InChIKey of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is CWXHFHGVPJNPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3S.HI/c1-17-16(18-8-3-4-10-20-2)19-9-7-15-12-13-5-6-14(15)11-13;/h13-15H,3-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 425.42 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111626845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).