2-(3-phenylsulfanylpropyl)-1-propan-2-ylguanidine;hydroiodide

C13H22IN3S — CID 111027093

IUPAC2-(3-phenylsulfanylpropyl)-1-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(N)=N/CCCSc1ccccc1.I
InChIInChI=1S/C13H21N3S.HI/c1-11(2)16-13(14)15-9-6-10-17-12-7-4-3-5-8-12;/h3-5,7-8,11H,6,9-10H2,1-2H3,(H3,14,15,16);1H
InChIKeyITFKPEXNTDDLNC-UHFFFAOYSA-N
MW379.31 g/mol
LogP3.10
Rot. Bonds6

About 2-(3-phenylsulfanylpropyl)-1-propan-2-ylguanidine;hydroiodide

2-(3-phenylsulfanylpropyl)-1-propan-2-ylguanidine;hydroiodide (PubChem CID 111027093) has the molecular formula C13H22IN3S and a molecular weight of 379.31 g/mol. Its IUPAC name is 2-(3-phenylsulfanylpropyl)-1-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-phenylsulfanylpropyl)-1-propan-2-ylguanidine;hydroiodide
PubChem CID111027093
Molecular FormulaC13H22IN3S
Molecular Weight379.31 g/mol
Exact Mass379.06
IUPAC Name2-(3-phenylsulfanylpropyl)-1-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(N)=N/CCCSc1ccccc1.I
InChIInChI=1S/C13H21N3S.HI/c1-11(2)16-13(14)15-9-6-10-17-12-7-4-3-5-8-12;/h3-5,7-8,11H,6,9-10H2,1-2H3,(H3,14,15,16);1H
InChIKeyITFKPEXNTDDLNC-UHFFFAOYSA-N
XLogP3.10
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 53.10
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-(3-anilinopropyl)-1-propan-2-ylguanidine;hydroiodide
CID 111088147
2-[3-(2-phenylmethoxyethoxy)propyl]-1-propan-2-ylguanidine;hydroiodide
CID 110018543
2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111027900
2-(2-phenoxyethyl)-1-propan-2-ylguanidine
CID 62361568
N'-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111027125
2-[3-(dibenzylamino)propyl]-1-propan-2-ylguanidine
CID 111722085
1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide
CID 110911978
2-[4-(4-phenylmethoxyphenoxy)butyl]-1-propan-2-ylguanidine
CID 111044090
methyl 2-(4-phenylsulfanylbutanoylamino)propanoate
CID 60638193
2-[3-(2-fluoro-N-methylanilino)propyl]-1-propan-2-ylguanidine;hydroiodide
CID 111077598
2-[2-(dimethylamino)-2-phenylethyl]-1-propan-2-ylguanidine
CID 111026200
1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111033043

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylsulfanylpropyl)-1-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-(3-phenylsulfanylpropyl)-1-propan-2-ylguanidine;hydroiodide (CID 111027093) is 2-(3-phenylsulfanylpropyl)-1-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-(3-phenylsulfanylpropyl)-1-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-(3-phenylsulfanylpropyl)-1-propan-2-ylguanidine;hydroiodide is CC(C)N/C(N)=N/CCCSc1ccccc1.I.
What is the InChIKey of 2-(3-phenylsulfanylpropyl)-1-propan-2-ylguanidine;hydroiodide?
The InChIKey is ITFKPEXNTDDLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S.HI/c1-11(2)16-13(14)15-9-6-10-17-12-7-4-3-5-8-12;/h3-5,7-8,11H,6,9-10H2,1-2H3,(H3,14,15,16);1H.
What are the key properties of 2-(3-phenylsulfanylpropyl)-1-propan-2-ylguanidine;hydroiodide?
2-(3-phenylsulfanylpropyl)-1-propan-2-ylguanidine;hydroiodide has a molecular weight of 379.31 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylsulfanylpropyl)-1-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111027093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).