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

C15H26IN3S — CID 110965595

IUPAC1-tert-butyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCSc1ccccc1)NC(C)(C)C.I
InChIInChI=1S/C15H25N3S.HI/c1-15(2,3)18-14(16-4)17-11-8-12-19-13-9-6-5-7-10-13;/h5-7,9-10H,8,11-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyNDXLVDBMLKIVSX-UHFFFAOYSA-N
MW407.37 g/mol
LogP3.75
Rot. Bonds5

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

1-tert-butyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 110965595) has the molecular formula C15H26IN3S and a molecular weight of 407.37 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine;hydroiodide
PubChem CID110965595
Molecular FormulaC15H26IN3S
Molecular Weight407.37 g/mol
Exact Mass407.09
IUPAC Name1-tert-butyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCSc1ccccc1)NC(C)(C)C.I
InChIInChI=1S/C15H25N3S.HI/c1-15(2,3)18-14(16-4)17-11-8-12-19-13-9-6-5-7-10-13;/h5-7,9-10H,8,11-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyNDXLVDBMLKIVSX-UHFFFAOYSA-N
XLogP3.75
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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

1-(2-methoxyethyl)-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
CID 110940746
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111767332
N-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 110966053
1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
CID 110990963
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
2-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
1-tert-butyl-2-methyl-3-[3-(N-methylanilino)propyl]guanidine
CID 110965468
1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111765291
2-methyl-N-(3-phenylsulfanylpropyl)propan-2-amine
CID 61385906
2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111493725
1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110954287
1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111223099

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine;hydroiodide (CID 110965595) is 1-tert-butyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine;hydroiodide is C/N=C(/NCCCSc1ccccc1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is NDXLVDBMLKIVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S.HI/c1-15(2,3)18-14(16-4)17-11-8-12-19-13-9-6-5-7-10-13;/h5-7,9-10H,8,11-12H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-tert-butyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine;hydroiodide?
1-tert-butyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 407.37 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110965595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).