6-[2-[2-(sulfanylmethoxy)ethyl]phenyl]naphthalene-2-carboximidamide

C20H20N2OS — CID 57148490

IUPAC6-[2-[2-(sulfanylmethoxy)ethyl]phenyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(-c3ccccc3CCOCS)ccc2c1
InChIInChI=1S/C20H20N2OS/c21-20(22)18-8-6-15-11-17(7-5-16(15)12-18)19-4-2-1-3-14(19)9-10-23-13-24/h1-8,11-12,24H,9-10,13H2,(H3,21,22)
InChIKeyXJYKIDBBNVPLSU-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.24
Rot. Bonds6

About 6-[2-[2-(sulfanylmethoxy)ethyl]phenyl]naphthalene-2-carboximidamide

6-[2-[2-(sulfanylmethoxy)ethyl]phenyl]naphthalene-2-carboximidamide (PubChem CID 57148490) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 6-[2-[2-(sulfanylmethoxy)ethyl]phenyl]naphthalene-2-carboximidamide.

Molecular Properties

Compound Name6-[2-[2-(sulfanylmethoxy)ethyl]phenyl]naphthalene-2-carboximidamide
PubChem CID57148490
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name6-[2-[2-(sulfanylmethoxy)ethyl]phenyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(-c3ccccc3CCOCS)ccc2c1
InChIInChI=1S/C20H20N2OS/c21-20(22)18-8-6-15-11-17(7-5-16(15)12-18)19-4-2-1-3-14(19)9-10-23-13-24/h1-8,11-12,24H,9-10,13H2,(H3,21,22)
InChIKeyXJYKIDBBNVPLSU-UHFFFAOYSA-N
XLogP4.24
TPSA59.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[2-(3-carbamimidoylphenyl)phenyl]pentanoic acid
CID 54151029
7-[3-(4-carbamimidoylphenyl)phenyl]naphthalene-2-carboximidamide
CID 164611720
N-(4-carbamimidoylphenyl)-2-[2-(3-carbamimidoylphenyl)phenyl]acetamide
CID 87951181
3-[7-(3-carbamimidoylphenyl)naphthalen-2-yl]benzenecarboximidamide
CID 10338813
6-methoxynaphthalene-2-carboximidamide
CID 3274917
6,7-dibromonaphthalene-2-carboximidamide
CID 121232083
ethane;4-phenylbenzenecarboximidamide
CID 91221015
3-fluoro-4-(2-pyridin-2-ylethoxymethyl)benzenecarboximidamide
CID 29006279
6,7-dibromonaphthalene-2-carboximidamide;hydrochloride
CID 121232084
9H-fluorene-3-carboximidamide
CID 142615389
2-[4-(5-phenoxypentoxy)phenyl]-1-benzofuran-6-carboximidamide
CID 45271050
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzenecarboximidamide
CID 59186614

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(sulfanylmethoxy)ethyl]phenyl]naphthalene-2-carboximidamide?
The IUPAC name of 6-[2-[2-(sulfanylmethoxy)ethyl]phenyl]naphthalene-2-carboximidamide (CID 57148490) is 6-[2-[2-(sulfanylmethoxy)ethyl]phenyl]naphthalene-2-carboximidamide.
What is the SMILES notation for 6-[2-[2-(sulfanylmethoxy)ethyl]phenyl]naphthalene-2-carboximidamide?
The canonical SMILES for 6-[2-[2-(sulfanylmethoxy)ethyl]phenyl]naphthalene-2-carboximidamide is [H]/N=C(\N)c1ccc2cc(-c3ccccc3CCOCS)ccc2c1.
What is the InChIKey of 6-[2-[2-(sulfanylmethoxy)ethyl]phenyl]naphthalene-2-carboximidamide?
The InChIKey is XJYKIDBBNVPLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c21-20(22)18-8-6-15-11-17(7-5-16(15)12-18)19-4-2-1-3-14(19)9-10-23-13-24/h1-8,11-12,24H,9-10,13H2,(H3,21,22).
What are the key properties of 6-[2-[2-(sulfanylmethoxy)ethyl]phenyl]naphthalene-2-carboximidamide?
6-[2-[2-(sulfanylmethoxy)ethyl]phenyl]naphthalene-2-carboximidamide has a molecular weight of 336.46 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(sulfanylmethoxy)ethyl]phenyl]naphthalene-2-carboximidamide is sourced from PubChem (CID 57148490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).