1-[4-(diethylamino)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

C15H29IN4S — CID 111938912

IUPAC1-[4-(diethylamino)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN(CC)CCCCN/C(=N\C)NCc1ccsc1.I
InChIInChI=1S/C15H28N4S.HI/c1-4-19(5-2)10-7-6-9-17-15(16-3)18-12-14-8-11-20-13-14;/h8,11,13H,4-7,9-10,12H2,1-3H3,(H2,16,17,18);1H
InChIKeySFJWWCPEPKOGCV-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.15
Rot. Bonds9

About 1-[4-(diethylamino)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-[4-(diethylamino)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111938912) has the molecular formula C15H29IN4S and a molecular weight of 424.40 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111938912
Molecular FormulaC15H29IN4S
Molecular Weight424.40 g/mol
Exact Mass424.12
IUPAC Name1-[4-(diethylamino)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN(CC)CCCCN/C(=N\C)NCc1ccsc1.I
InChIInChI=1S/C15H28N4S.HI/c1-4-19(5-2)10-7-6-9-17-15(16-3)18-12-14-8-11-20-13-14;/h8,11,13H,4-7,9-10,12H2,1-3H3,(H2,16,17,18);1H
InChIKeySFJWWCPEPKOGCV-UHFFFAOYSA-N
XLogP3.15
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.15
H-Bond Donors ≤ 52
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-(dimethylamino)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940580
1-[(4-chlorophenyl)methyl]-3-[4-(diethylamino)butyl]-2-methylguanidine;hydroiodide
CID 111130725
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111938865
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111940927
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941414
1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940680
1-[3-(diethylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702757
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111653157
1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940578
1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854346
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111601790
2-methyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111928493

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[4-(diethylamino)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111938912) is 1-[4-(diethylamino)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[4-(diethylamino)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN(CC)CCCCN/C(=N\C)NCc1ccsc1.I.
What is the InChIKey of 1-[4-(diethylamino)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is SFJWWCPEPKOGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4S.HI/c1-4-19(5-2)10-7-6-9-17-15(16-3)18-12-14-8-11-20-13-14;/h8,11,13H,4-7,9-10,12H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[4-(diethylamino)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-[4-(diethylamino)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 424.40 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111938912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).