1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide

C14H26IN3OS — CID 111841887

IUPAC1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCC(C)N/C(=N\CCSC)NCCc1ccco1.I
InChIInChI=1S/C14H25N3OS.HI/c1-4-12(2)17-14(16-9-11-19-3)15-8-7-13-6-5-10-18-13;/h5-6,10,12H,4,7-9,11H2,1-3H3,(H2,15,16,17);1H
InChIKeyAMBVMQKKBNFTIF-UHFFFAOYSA-N
MW411.35 g/mol
LogP3.14
Rot. Bonds8

About 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide

1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111841887) has the molecular formula C14H26IN3OS and a molecular weight of 411.35 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111841887
Molecular FormulaC14H26IN3OS
Molecular Weight411.35 g/mol
Exact Mass411.08
IUPAC Name1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCC(C)N/C(=N\CCSC)NCCc1ccco1.I
InChIInChI=1S/C14H25N3OS.HI/c1-4-12(2)17-14(16-9-11-19-3)15-8-7-13-6-5-10-18-13;/h5-6,10,12H,4,7-9,11H2,1-3H3,(H2,15,16,17);1H
InChIKeyAMBVMQKKBNFTIF-UHFFFAOYSA-N
XLogP3.14
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 53.14
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-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-(4-methylsulfonylbutan-2-yl)guanidine;hydroiodide
CID 110059991
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111491446
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 110945378
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-piperidin-1-ylethyl)guanidine
CID 111842106
N-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide
CID 111842232
1-butan-2-yl-2-(cyclopropylmethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842137
1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111841829
1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136921688
1-butan-2-yl-2-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111842250
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111841317
1-butan-2-yl-2-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842327
1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine
CID 110058742

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111841887) is 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide is CCC(C)N/C(=N\CCSC)NCCc1ccco1.I.
What is the InChIKey of 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is AMBVMQKKBNFTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS.HI/c1-4-12(2)17-14(16-9-11-19-3)15-8-7-13-6-5-10-18-13;/h5-6,10,12H,4,7-9,11H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 411.35 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111841887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).