1-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide

C15H18IN3S — CID 119149117

IUPAC1-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N\C)NCCc1csc2ccccc12.I
InChIInChI=1S/C15H17N3S.HI/c1-3-9-17-15(16-2)18-10-8-12-11-19-14-7-5-4-6-13(12)14;/h1,4-7,11H,8-10H2,2H3,(H2,16,17,18);1H
InChIKeyDVWMAFYQGKJTHI-UHFFFAOYSA-N
MW399.30 g/mol
LogP2.86
Rot. Bonds4

About 1-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide

1-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 119149117) has the molecular formula C15H18IN3S and a molecular weight of 399.30 g/mol. Its IUPAC name is 1-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
PubChem CID119149117
Molecular FormulaC15H18IN3S
Molecular Weight399.30 g/mol
Exact Mass399.03
IUPAC Name1-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N\C)NCCc1csc2ccccc12.I
InChIInChI=1S/C15H17N3S.HI/c1-3-9-17-15(16-2)18-10-8-12-11-19-14-7-5-4-6-13(12)14;/h1,4-7,11H,8-10H2,2H3,(H2,16,17,18);1H
InChIKeyDVWMAFYQGKJTHI-UHFFFAOYSA-N
XLogP2.86
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111361182
2-methyl-1-(2-phenylethyl)-3-prop-2-ynylguanidine;hydroiodide
CID 111134716
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 119149069
1-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 166195081
N-[2-(1-benzothiophen-3-yl)ethyl]-3-hydroxypropanamide
CID 115139367
3-[2-(1-benzothiophen-3-yl)ethyl]-1-[(2-chlorophenyl)methyl]-1-methylurea
CID 112838134
1-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 119148965
1-[2-(1-benzothiophen-3-yl)ethyl]-3-(3-phenylprop-2-ynyl)urea
CID 87003268
N-[2-(1-benzothiophen-3-yl)ethyl]cyclohexanecarboxamide
CID 87005605
N-[2-(1-benzothiophen-3-yl)ethyl]adamantane-1-carboxamide
CID 112836999
1-(2,2-diphenylethyl)-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111356803
2-[2-(1-benzothiophen-3-yl)ethylamino]-2-methylpropanenitrile
CID 115129637

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide (CID 119149117) is 1-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N\C)NCCc1csc2ccccc12.I.
What is the InChIKey of 1-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is DVWMAFYQGKJTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S.HI/c1-3-9-17-15(16-2)18-10-8-12-11-19-14-7-5-4-6-13(12)14;/h1,4-7,11H,8-10H2,2H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide?
1-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 399.30 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 119149117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).