(2-amino-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl)-(naphthalen-2-ylmethyl)azanium;methanethiol

C21H25N2OS+ — CID 142108246

IUPAC(2-amino-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl)-(naphthalen-2-ylmethyl)azanium;methanethiol
SMILESCS.NC(=O)C([NH2+]Cc1ccc2ccccc2c1)C1=CC=CCC=C1
InChIInChI=1S/C20H20N2O.CH4S/c21-20(23)19(17-8-3-1-2-4-9-17)22-14-15-11-12-16-7-5-6-10-18(16)13-15;1-2/h1,3-13,19,22H,2,14H2,(H2,21,23);2H,1H3/p+1
InChIKeyADWAZHIKOWWLMK-UHFFFAOYSA-O
MW353.51 g/mol
LogP2.75
Rot. Bonds5

About (2-amino-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl)-(naphthalen-2-ylmethyl)azanium;methanethiol

(2-amino-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl)-(naphthalen-2-ylmethyl)azanium;methanethiol (PubChem CID 142108246) has the molecular formula C21H25N2OS+ and a molecular weight of 353.51 g/mol. Its IUPAC name is (2-amino-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl)-(naphthalen-2-ylmethyl)azanium;methanethiol.

Molecular Properties

Compound Name(2-amino-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl)-(naphthalen-2-ylmethyl)azanium;methanethiol
PubChem CID142108246
Molecular FormulaC21H25N2OS+
Molecular Weight353.51 g/mol
Exact Mass353.17
IUPAC Name(2-amino-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl)-(naphthalen-2-ylmethyl)azanium;methanethiol
SMILESCS.NC(=O)C([NH2+]Cc1ccc2ccccc2c1)C1=CC=CCC=C1
InChIInChI=1S/C20H20N2O.CH4S/c21-20(23)19(17-8-3-1-2-4-9-17)22-14-15-11-12-16-7-5-6-10-18(16)13-15;1-2/h1,3-13,19,22H,2,14H2,(H2,21,23);2H,1H3/p+1
InChIKeyADWAZHIKOWWLMK-UHFFFAOYSA-O
XLogP2.75
TPSA59.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2-amino-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl)-(naphthalen-2-ylmethyl)azanium;methanethiol with MolForge

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Related Compounds

[2-(methylamino)-2-oxo-1-phenylethyl]-(naphthalen-2-ylmethyl)azanium
CID 23548784
N-(2-aminoethyl)-N-methyl-2-naphthalen-2-ylacetamide
CID 55149469
2-[(2-naphthalen-2-ylacetyl)amino]propanediamide
CID 134011808
3-naphthalen-2-yl-2-oxopropanamide
CID 57061050
(2R)-2-amino-N,3-dimethyl-N-(naphthalen-2-ylmethyl)butanamide
CID 79013131
N-cyclohepta-1,3,6-trien-1-ylnaphthalen-2-amine;ethane
CID 145265072
N-(2-amino-1-cyclohexyl-2-oxoethyl)-3-naphthalen-2-ylpropanamide
CID 142442818
2-(1-aminocyclobutyl)-N-methyl-N-(naphthalen-2-ylmethyl)acetamide
CID 79843799
(2S)-2-amino-N-(1-amino-1-oxopropan-2-yl)-3-naphthalen-2-ylpropanamide
CID 91406698
(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-2-phenylacetamide
CID 42377162
N-methyl-4-naphthalen-2-ylbutanehydrazide
CID 116845183
methyl 2-(naphthalen-2-ylmethylamino)propanoate
CID 60691147

Frequently Asked Questions

What is the IUPAC name of (2-amino-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl)-(naphthalen-2-ylmethyl)azanium;methanethiol?
The IUPAC name of (2-amino-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl)-(naphthalen-2-ylmethyl)azanium;methanethiol (CID 142108246) is (2-amino-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl)-(naphthalen-2-ylmethyl)azanium;methanethiol.
What is the SMILES notation for (2-amino-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl)-(naphthalen-2-ylmethyl)azanium;methanethiol?
The canonical SMILES for (2-amino-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl)-(naphthalen-2-ylmethyl)azanium;methanethiol is CS.NC(=O)C([NH2+]Cc1ccc2ccccc2c1)C1=CC=CCC=C1.
What is the InChIKey of (2-amino-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl)-(naphthalen-2-ylmethyl)azanium;methanethiol?
The InChIKey is ADWAZHIKOWWLMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N2O.CH4S/c21-20(23)19(17-8-3-1-2-4-9-17)22-14-15-11-12-16-7-5-6-10-18(16)13-15;1-2/h1,3-13,19,22H,2,14H2,(H2,21,23);2H,1H3/p+1.
What are the key properties of (2-amino-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl)-(naphthalen-2-ylmethyl)azanium;methanethiol?
(2-amino-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl)-(naphthalen-2-ylmethyl)azanium;methanethiol has a molecular weight of 353.51 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl)-(naphthalen-2-ylmethyl)azanium;methanethiol is sourced from PubChem (CID 142108246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).