2-(1-benzothiophen-3-ylmethyl)-1-tert-butylguanidine;hydroiodide

C14H20IN3S — CID 119118932

IUPAC2-(1-benzothiophen-3-ylmethyl)-1-tert-butylguanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/Cc1csc2ccccc12.I
InChIInChI=1S/C14H19N3S.HI/c1-14(2,3)17-13(15)16-8-10-9-18-12-7-5-4-6-11(10)12;/h4-7,9H,8H2,1-3H3,(H3,15,16,17);1H
InChIKeyIAOVYHIVYLBLNC-UHFFFAOYSA-N
MW389.31 g/mol
LogP3.72
Rot. Bonds2

About 2-(1-benzothiophen-3-ylmethyl)-1-tert-butylguanidine;hydroiodide

2-(1-benzothiophen-3-ylmethyl)-1-tert-butylguanidine;hydroiodide (PubChem CID 119118932) has the molecular formula C14H20IN3S and a molecular weight of 389.31 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethyl)-1-tert-butylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylmethyl)-1-tert-butylguanidine;hydroiodide
PubChem CID119118932
Molecular FormulaC14H20IN3S
Molecular Weight389.31 g/mol
Exact Mass389.04
IUPAC Name2-(1-benzothiophen-3-ylmethyl)-1-tert-butylguanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/Cc1csc2ccccc12.I
InChIInChI=1S/C14H19N3S.HI/c1-14(2,3)17-13(15)16-8-10-9-18-12-7-5-4-6-11(10)12;/h4-7,9H,8H2,1-3H3,(H3,15,16,17);1H
InChIKeyIAOVYHIVYLBLNC-UHFFFAOYSA-N
XLogP3.72
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 53.72
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'}

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Related Compounds

1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038265
1-tert-butyl-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
CID 119117968
1-(1-benzothiophen-3-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719584
1-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 166195081
1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111799832
1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110912100
1-tert-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 78931955
2-(aminomethyl)-3-(1-benzothiophen-3-yl)-2-methylpropan-1-ol
CID 106506221
3-N-(1-benzothiophen-3-ylmethyl)-3-methylbutane-1,3-diamine
CID 115134773
1-tert-butyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052596
1-tert-butyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823896
N-(1-benzothiophen-3-ylmethyl)-2,4,4-trimethylpentan-2-amine
CID 63445924

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylmethyl)-1-tert-butylguanidine;hydroiodide?
The IUPAC name of 2-(1-benzothiophen-3-ylmethyl)-1-tert-butylguanidine;hydroiodide (CID 119118932) is 2-(1-benzothiophen-3-ylmethyl)-1-tert-butylguanidine;hydroiodide.
What is the SMILES notation for 2-(1-benzothiophen-3-ylmethyl)-1-tert-butylguanidine;hydroiodide?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethyl)-1-tert-butylguanidine;hydroiodide is CC(C)(C)N/C(N)=N/Cc1csc2ccccc12.I.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethyl)-1-tert-butylguanidine;hydroiodide?
The InChIKey is IAOVYHIVYLBLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S.HI/c1-14(2,3)17-13(15)16-8-10-9-18-12-7-5-4-6-11(10)12;/h4-7,9H,8H2,1-3H3,(H3,15,16,17);1H.
What are the key properties of 2-(1-benzothiophen-3-ylmethyl)-1-tert-butylguanidine;hydroiodide?
2-(1-benzothiophen-3-ylmethyl)-1-tert-butylguanidine;hydroiodide has a molecular weight of 389.31 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylmethyl)-1-tert-butylguanidine;hydroiodide is sourced from PubChem (CID 119118932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).