1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide

C12H20IN3S — CID 110911978

IUPAC1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\N)NCCSc1ccccc1.I
InChIInChI=1S/C12H19N3S.HI/c1-2-8-14-12(13)15-9-10-16-11-6-4-3-5-7-11;/h3-7H,2,8-10H2,1H3,(H3,13,14,15);1H
InChIKeyOBSAEUAQZIPQJR-UHFFFAOYSA-N
MW365.28 g/mol
LogP2.71
Rot. Bonds6

About 1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide

1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide (PubChem CID 110911978) has the molecular formula C12H20IN3S and a molecular weight of 365.28 g/mol. Its IUPAC name is 1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide
PubChem CID110911978
Molecular FormulaC12H20IN3S
Molecular Weight365.28 g/mol
Exact Mass365.04
IUPAC Name1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\N)NCCSc1ccccc1.I
InChIInChI=1S/C12H19N3S.HI/c1-2-8-14-12(13)15-9-10-16-11-6-4-3-5-7-11;/h3-7H,2,8-10H2,1H3,(H3,13,14,15);1H
InChIKeyOBSAEUAQZIPQJR-UHFFFAOYSA-N
XLogP2.71
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 52.71
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-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
1-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111811893
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
1-[2-(benzenesulfonyl)ethyl]-2-propylguanidine
CID 111065086
2-(3-phenylsulfanylpropyl)-1-propan-2-ylguanidine;hydroiodide
CID 111027093
2-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)sulfanylethyl]guanidine
CID 111567497
1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide
CID 111807841
1-(4-ethylphenyl)-2-(2-phenylsulfanylethyl)guanidine
CID 111033070
1-[2-(2,6-dichlorophenyl)ethyl]-2-propylguanidine;hydroiodide
CID 111078654
1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373262
1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111033043
1,3-bis(2-phenylsulfanylethyl)thiourea
CID 9284073

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide?
The IUPAC name of 1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide (CID 110911978) is 1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide?
The canonical SMILES for 1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide is CCC/N=C(\N)NCCSc1ccccc1.I.
What is the InChIKey of 1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide?
The InChIKey is OBSAEUAQZIPQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S.HI/c1-2-8-14-12(13)15-9-10-16-11-6-4-3-5-7-11;/h3-7H,2,8-10H2,1H3,(H3,13,14,15);1H.
What are the key properties of 1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide?
1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide has a molecular weight of 365.28 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide is sourced from PubChem (CID 110911978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).