1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide

C13H30IN3S — CID 111767978

IUPAC1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCSCCC/N=C(\N)NC(C)CCCC(C)C.I
InChIInChI=1S/C13H29N3S.HI/c1-11(2)7-5-8-12(3)16-13(14)15-9-6-10-17-4;/h11-12H,5-10H2,1-4H3,(H3,14,15,16);1H
InChIKeyURGQKFPSWVMSIP-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.48
Rot. Bonds9

About 1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide

1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111767978) has the molecular formula C13H30IN3S and a molecular weight of 387.38 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111767978
Molecular FormulaC13H30IN3S
Molecular Weight387.38 g/mol
Exact Mass387.12
IUPAC Name1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCSCCC/N=C(\N)NC(C)CCCC(C)C.I
InChIInChI=1S/C13H29N3S.HI/c1-11(2)7-5-8-12(3)16-13(14)15-9-6-10-17-4;/h11-12H,5-10H2,1-4H3,(H3,14,15,16);1H
InChIKeyURGQKFPSWVMSIP-UHFFFAOYSA-N
XLogP3.48
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.48
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-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111769816
1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine
CID 110029262
1-(6-methylheptan-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034761
N-[3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]propyl]-2-methylpropanamide
CID 109467765
2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111816057
N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111094977
2-(2-tert-butylsulfonylethyl)-1-(6-methylheptan-2-yl)guanidine
CID 111812150
2-[3-(furan-2-ylmethoxy)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111035557
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111096484
1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111080266
2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111065197
1-(6-methylheptan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111098794

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide (CID 111767978) is 1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide is CSCCC/N=C(\N)NC(C)CCCC(C)C.I.
What is the InChIKey of 1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is URGQKFPSWVMSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3S.HI/c1-11(2)7-5-8-12(3)16-13(14)15-9-6-10-17-4;/h11-12H,5-10H2,1-4H3,(H3,14,15,16);1H.
What are the key properties of 1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide?
1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 387.38 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111767978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).