1-(3-anilinopropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C14H25IN4S — CID 111343872

IUPAC1-(3-anilinopropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCNc1ccccc1)NCCSC.I
InChIInChI=1S/C14H24N4S.HI/c1-15-14(18-11-12-19-2)17-10-6-9-16-13-7-4-3-5-8-13;/h3-5,7-8,16H,6,9-12H2,1-2H3,(H2,15,17,18);1H
InChIKeyBAPJUASWFBEJKM-UHFFFAOYSA-N
MW408.35 g/mol
LogP2.63
Rot. Bonds8

About 1-(3-anilinopropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

1-(3-anilinopropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111343872) has the molecular formula C14H25IN4S and a molecular weight of 408.35 g/mol. Its IUPAC name is 1-(3-anilinopropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-anilinopropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111343872
Molecular FormulaC14H25IN4S
Molecular Weight408.35 g/mol
Exact Mass408.08
IUPAC Name1-(3-anilinopropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCNc1ccccc1)NCCSC.I
InChIInChI=1S/C14H24N4S.HI/c1-15-14(18-11-12-19-2)17-10-6-9-16-13-7-4-3-5-8-13;/h3-5,7-8,16H,6,9-12H2,1-2H3,(H2,15,17,18);1H
InChIKeyBAPJUASWFBEJKM-UHFFFAOYSA-N
XLogP2.63
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 52.63
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

1-(3-anilinopropyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001106
1-(2,2-diphenylethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345766
1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945989
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
1-(3-anilinopropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963344
2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111628647
1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400637
1-(3-anilinopropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353768
1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111343583
1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881782
1-(3-anilinopropyl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111088199
1-(3-anilinopropyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111394951

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-anilinopropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111343872) is 1-(3-anilinopropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-anilinopropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-anilinopropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is C/N=C(/NCCCNc1ccccc1)NCCSC.I.
What is the InChIKey of 1-(3-anilinopropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is BAPJUASWFBEJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4S.HI/c1-15-14(18-11-12-19-2)17-10-6-9-16-13-7-4-3-5-8-13;/h3-5,7-8,16H,6,9-12H2,1-2H3,(H2,15,17,18);1H.
What are the key properties of 1-(3-anilinopropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-(3-anilinopropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 408.35 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinopropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111343872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).