2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylguanidine;hydroiodide

C12H20IN3OS — CID 111105232

IUPAC2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylguanidine;hydroiodide
SMILESI.N/C(=N\CCSCCCO)Nc1ccccc1
InChIInChI=1S/C12H19N3OS.HI/c13-12(14-7-10-17-9-4-8-16)15-11-5-2-1-3-6-11;/h1-3,5-6,16H,4,7-10H2,(H3,13,14,15);1H
InChIKeyPJTUCVNIEMBFMQ-UHFFFAOYSA-N
MW381.28 g/mol
LogP2.15
Rot. Bonds7

About 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylguanidine;hydroiodide

2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylguanidine;hydroiodide (PubChem CID 111105232) has the molecular formula C12H20IN3OS and a molecular weight of 381.28 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylguanidine;hydroiodide
PubChem CID111105232
Molecular FormulaC12H20IN3OS
Molecular Weight381.28 g/mol
Exact Mass381.04
IUPAC Name2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylguanidine;hydroiodide
SMILESI.N/C(=N\CCSCCCO)Nc1ccccc1
InChIInChI=1S/C12H19N3OS.HI/c13-12(14-7-10-17-9-4-8-16)15-11-5-2-1-3-6-11;/h1-3,5-6,16H,4,7-10H2,(H3,13,14,15);1H
InChIKeyPJTUCVNIEMBFMQ-UHFFFAOYSA-N
XLogP2.15
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2-hydroxyethyl)-1-phenylguanidine
CID 57066728
1-phenyl-2-(2-sulfanylethyl)guanidine
CID 27742
1-tert-butyl-2-[2-(3-hydroxypropylsulfanyl)ethyl]guanidine
CID 106311082
1-phenyl-2-(3-phenylpropyl)guanidine
CID 62362092
1-phenyl-2-(2-sulfanylethyl)guanidine;hydrochloride
CID 138398183
2-dodecyl-1-phenylguanidine
CID 101076594
2-(5-methylhexyl)-1-phenylguanidine;hydroiodide
CID 111456334
1-phenyl-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 110912467
2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
CID 110912521
1-phenyl-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110915897
2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111088121
1-phenyl-2-(2-sulfamoylethyl)guanidine
CID 62364508

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylguanidine;hydroiodide (CID 111105232) is 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylguanidine;hydroiodide is I.N/C(=N\CCSCCCO)Nc1ccccc1.
What is the InChIKey of 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylguanidine;hydroiodide?
The InChIKey is PJTUCVNIEMBFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS.HI/c13-12(14-7-10-17-9-4-8-16)15-11-5-2-1-3-6-11;/h1-3,5-6,16H,4,7-10H2,(H3,13,14,15);1H.
What are the key properties of 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylguanidine;hydroiodide?
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylguanidine;hydroiodide has a molecular weight of 381.28 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylguanidine;hydroiodide is sourced from PubChem (CID 111105232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).