1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C13H24IN3S — CID 111703317

IUPAC1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCC(C)c1ccsc1.I
InChIInChI=1S/C13H23N3S.HI/c1-4-5-7-15-13(14-3)16-9-11(2)12-6-8-17-10-12;/h6,8,10-11H,4-5,7,9H2,1-3H3,(H2,14,15,16);1H
InChIKeyIOUWPMZNBGCMCC-UHFFFAOYSA-N
MW381.33 g/mol
LogP3.43
Rot. Bonds6

About 1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111703317) has the molecular formula C13H24IN3S and a molecular weight of 381.33 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111703317
Molecular FormulaC13H24IN3S
Molecular Weight381.33 g/mol
Exact Mass381.07
IUPAC Name1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCC(C)c1ccsc1.I
InChIInChI=1S/C13H23N3S.HI/c1-4-5-7-15-13(14-3)16-9-11(2)12-6-8-17-10-12;/h6,8,10-11H,4-5,7,9H2,1-3H3,(H2,14,15,16);1H
InChIKeyIOUWPMZNBGCMCC-UHFFFAOYSA-N
XLogP3.43
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 53.43
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

1-(2-butoxyethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702990
1-[3-(diethylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702757
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702765
methyl 7-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111703909
2-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703653
3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111703364
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702773
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703951
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704707
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704700
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703727

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111703317) is 1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCCCN/C(=N\C)NCC(C)c1ccsc1.I.
What is the InChIKey of 1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is IOUWPMZNBGCMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S.HI/c1-4-5-7-15-13(14-3)16-9-11(2)12-6-8-17-10-12;/h6,8,10-11H,4-5,7,9H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 381.33 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111703317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).