[4-[(Z)-N-[2-(dimethylamino)ethoxy]-C-naphthalen-1-ylcarbonimidoyl]phenyl]methanethiol

C22H24N2OS — CID 122629892

IUPAC[4-[(Z)-N-[2-(dimethylamino)ethoxy]-C-naphthalen-1-ylcarbonimidoyl]phenyl]methanethiol
SMILESCN(C)CCO/N=C(/c1ccc(CS)cc1)c1cccc2ccccc12
InChIInChI=1S/C22H24N2OS/c1-24(2)14-15-25-23-22(19-12-10-17(16-26)11-13-19)21-9-5-7-18-6-3-4-8-20(18)21/h3-13,26H,14-16H2,1-2H3/b23-22-
InChIKeyBFIOSTWORYSODN-FCQUAONHSA-N
MW364.51 g/mol
LogP4.60
Rot. Bonds7

About [4-[(Z)-N-[2-(dimethylamino)ethoxy]-C-naphthalen-1-ylcarbonimidoyl]phenyl]methanethiol

[4-[(Z)-N-[2-(dimethylamino)ethoxy]-C-naphthalen-1-ylcarbonimidoyl]phenyl]methanethiol (PubChem CID 122629892) has the molecular formula C22H24N2OS and a molecular weight of 364.51 g/mol. Its IUPAC name is [4-[(Z)-N-[2-(dimethylamino)ethoxy]-C-naphthalen-1-ylcarbonimidoyl]phenyl]methanethiol.

Molecular Properties

Compound Name[4-[(Z)-N-[2-(dimethylamino)ethoxy]-C-naphthalen-1-ylcarbonimidoyl]phenyl]methanethiol
PubChem CID122629892
Molecular FormulaC22H24N2OS
Molecular Weight364.51 g/mol
Exact Mass364.16
IUPAC Name[4-[(Z)-N-[2-(dimethylamino)ethoxy]-C-naphthalen-1-ylcarbonimidoyl]phenyl]methanethiol
SMILESCN(C)CCO/N=C(/c1ccc(CS)cc1)c1cccc2ccccc12
InChIInChI=1S/C22H24N2OS/c1-24(2)14-15-25-23-22(19-12-10-17(16-26)11-13-19)21-9-5-7-18-6-3-4-8-20(18)21/h3-13,26H,14-16H2,1-2H3/b23-22-
InChIKeyBFIOSTWORYSODN-FCQUAONHSA-N
XLogP4.60
TPSA24.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-N-[2-(dimethylamino)ethoxy]-C-naphthalen-1-ylcarbonimidoyl]phenyl]methanethiol?
The IUPAC name of [4-[(Z)-N-[2-(dimethylamino)ethoxy]-C-naphthalen-1-ylcarbonimidoyl]phenyl]methanethiol (CID 122629892) is [4-[(Z)-N-[2-(dimethylamino)ethoxy]-C-naphthalen-1-ylcarbonimidoyl]phenyl]methanethiol.
What is the SMILES notation for [4-[(Z)-N-[2-(dimethylamino)ethoxy]-C-naphthalen-1-ylcarbonimidoyl]phenyl]methanethiol?
The canonical SMILES for [4-[(Z)-N-[2-(dimethylamino)ethoxy]-C-naphthalen-1-ylcarbonimidoyl]phenyl]methanethiol is CN(C)CCO/N=C(/c1ccc(CS)cc1)c1cccc2ccccc12.
What is the InChIKey of [4-[(Z)-N-[2-(dimethylamino)ethoxy]-C-naphthalen-1-ylcarbonimidoyl]phenyl]methanethiol?
The InChIKey is BFIOSTWORYSODN-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2OS/c1-24(2)14-15-25-23-22(19-12-10-17(16-26)11-13-19)21-9-5-7-18-6-3-4-8-20(18)21/h3-13,26H,14-16H2,1-2H3/b23-22-.
What are the key properties of [4-[(Z)-N-[2-(dimethylamino)ethoxy]-C-naphthalen-1-ylcarbonimidoyl]phenyl]methanethiol?
[4-[(Z)-N-[2-(dimethylamino)ethoxy]-C-naphthalen-1-ylcarbonimidoyl]phenyl]methanethiol has a molecular weight of 364.51 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-N-[2-(dimethylamino)ethoxy]-C-naphthalen-1-ylcarbonimidoyl]phenyl]methanethiol is sourced from PubChem (CID 122629892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).