2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-[2-(methoxymethyl)phenyl]guanidine

C18H21N3OS — CID 122096811

IUPAC2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-[2-(methoxymethyl)phenyl]guanidine
SMILESCOCc1ccccc1N/C(N)=N/CC1CSc2ccccc21
InChIInChI=1S/C18H21N3OS/c1-22-11-13-6-2-4-8-16(13)21-18(19)20-10-14-12-23-17-9-5-3-7-15(14)17/h2-9,14H,10-12H2,1H3,(H3,19,20,21)
InChIKeyGYGDPGZQTSCJIL-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.45
Rot. Bonds5

About 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-[2-(methoxymethyl)phenyl]guanidine

2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-[2-(methoxymethyl)phenyl]guanidine (PubChem CID 122096811) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-[2-(methoxymethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-[2-(methoxymethyl)phenyl]guanidine
PubChem CID122096811
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-[2-(methoxymethyl)phenyl]guanidine
SMILESCOCc1ccccc1N/C(N)=N/CC1CSc2ccccc21
InChIInChI=1S/C18H21N3OS/c1-22-11-13-6-2-4-8-16(13)21-18(19)20-10-14-12-23-17-9-5-3-7-15(14)17/h2-9,14H,10-12H2,1H3,(H3,19,20,21)
InChIKeyGYGDPGZQTSCJIL-UHFFFAOYSA-N
XLogP3.45
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-[2-(methoxymethyl)phenyl]guanidine?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-[2-(methoxymethyl)phenyl]guanidine (CID 122096811) is 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-[2-(methoxymethyl)phenyl]guanidine.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-[2-(methoxymethyl)phenyl]guanidine?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-[2-(methoxymethyl)phenyl]guanidine is COCc1ccccc1N/C(N)=N/CC1CSc2ccccc21.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-[2-(methoxymethyl)phenyl]guanidine?
The InChIKey is GYGDPGZQTSCJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-22-11-13-6-2-4-8-16(13)21-18(19)20-10-14-12-23-17-9-5-3-7-15(14)17/h2-9,14H,10-12H2,1H3,(H3,19,20,21).
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-[2-(methoxymethyl)phenyl]guanidine?
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-[2-(methoxymethyl)phenyl]guanidine has a molecular weight of 327.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-[2-(methoxymethyl)phenyl]guanidine is sourced from PubChem (CID 122096811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).