1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide

C15H26IN3S — CID 111496077

IUPAC1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C15H25N3S.HI/c1-4-5-11-17-15(16-3)18-12-13(2)19-14-9-7-6-8-10-14;/h6-10,13H,4-5,11-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyKRPBYCAUVIJFFP-UHFFFAOYSA-N
MW407.37 g/mol
LogP3.75
Rot. Bonds7

About 1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide

1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111496077) has the molecular formula C15H26IN3S and a molecular weight of 407.37 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111496077
Molecular FormulaC15H26IN3S
Molecular Weight407.37 g/mol
Exact Mass407.09
IUPAC Name1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C15H25N3S.HI/c1-4-5-11-17-15(16-3)18-12-13(2)19-14-9-7-6-8-10-14;/h6-10,13H,4-5,11-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyKRPBYCAUVIJFFP-UHFFFAOYSA-N
XLogP3.75
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 53.75
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

2-methyl-1-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496120
2-methyl-1-(2-phenylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111496127
1-(2-cyclopropylethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111986414
2-[[butylamino-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111496178
2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111496099
2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111496171
1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677339
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677465
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111676655
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677108
2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-3-ylethyl)guanidine
CID 111677222
2-methyl-1-(2-phenylsulfanylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111676611

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (CID 111496077) is 1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is CCCCN/C(=N\C)NCC(C)Sc1ccccc1.I.
What is the InChIKey of 1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is KRPBYCAUVIJFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S.HI/c1-4-5-11-17-15(16-3)18-12-13(2)19-14-9-7-6-8-10-14;/h6-10,13H,4-5,11-12H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 407.37 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111496077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).