(2-ethoxynaphthalen-1-yl)methylidene-(phenylcarbamothioylamino)azanium

C20H20N3OS+ — CID 5055045

IUPAC(2-ethoxynaphthalen-1-yl)methylidene-(phenylcarbamothioylamino)azanium
SMILESCCOc1ccc2ccccc2c1C=[NH+]NC(=S)Nc1ccccc1
InChIInChI=1S/C20H19N3OS/c1-2-24-19-13-12-15-8-6-7-11-17(15)18(19)14-21-23-20(25)22-16-9-4-3-5-10-16/h3-14H,2H2,1H3,(H2,22,23,25)/p+1
InChIKeyDOQINQFVBNYSPG-UHFFFAOYSA-O
MW350.47 g/mol
LogP2.64
Rot. Bonds5

About (2-ethoxynaphthalen-1-yl)methylidene-(phenylcarbamothioylamino)azanium

(2-ethoxynaphthalen-1-yl)methylidene-(phenylcarbamothioylamino)azanium (PubChem CID 5055045) has the molecular formula C20H20N3OS+ and a molecular weight of 350.47 g/mol. Its IUPAC name is (2-ethoxynaphthalen-1-yl)methylidene-(phenylcarbamothioylamino)azanium.

Molecular Properties

Compound Name(2-ethoxynaphthalen-1-yl)methylidene-(phenylcarbamothioylamino)azanium
PubChem CID5055045
Molecular FormulaC20H20N3OS+
Molecular Weight350.47 g/mol
Exact Mass350.13
IUPAC Name(2-ethoxynaphthalen-1-yl)methylidene-(phenylcarbamothioylamino)azanium
SMILESCCOc1ccc2ccccc2c1C=[NH+]NC(=S)Nc1ccccc1
InChIInChI=1S/C20H19N3OS/c1-2-24-19-13-12-15-8-6-7-11-17(15)18(19)14-21-23-20(25)22-16-9-4-3-5-10-16/h3-14H,2H2,1H3,(H2,22,23,25)/p+1
InChIKeyDOQINQFVBNYSPG-UHFFFAOYSA-O
XLogP2.64
TPSA47.26 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3663053
[2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3568111
3-(2-ethoxynaphthalen-1-yl)-N-methylprop-2-en-1-amine
CID 169474689
(2-hydroxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3652022
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea
CID 100747920
[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3679852
(3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3680298
(4-fluorophenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3652016
N'-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 8932141
[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3679862
(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 135715669
(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3663072

Frequently Asked Questions

What is the IUPAC name of (2-ethoxynaphthalen-1-yl)methylidene-(phenylcarbamothioylamino)azanium?
The IUPAC name of (2-ethoxynaphthalen-1-yl)methylidene-(phenylcarbamothioylamino)azanium (CID 5055045) is (2-ethoxynaphthalen-1-yl)methylidene-(phenylcarbamothioylamino)azanium.
What is the SMILES notation for (2-ethoxynaphthalen-1-yl)methylidene-(phenylcarbamothioylamino)azanium?
The canonical SMILES for (2-ethoxynaphthalen-1-yl)methylidene-(phenylcarbamothioylamino)azanium is CCOc1ccc2ccccc2c1C=[NH+]NC(=S)Nc1ccccc1.
What is the InChIKey of (2-ethoxynaphthalen-1-yl)methylidene-(phenylcarbamothioylamino)azanium?
The InChIKey is DOQINQFVBNYSPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19N3OS/c1-2-24-19-13-12-15-8-6-7-11-17(15)18(19)14-21-23-20(25)22-16-9-4-3-5-10-16/h3-14H,2H2,1H3,(H2,22,23,25)/p+1.
What are the key properties of (2-ethoxynaphthalen-1-yl)methylidene-(phenylcarbamothioylamino)azanium?
(2-ethoxynaphthalen-1-yl)methylidene-(phenylcarbamothioylamino)azanium has a molecular weight of 350.47 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxynaphthalen-1-yl)methylidene-(phenylcarbamothioylamino)azanium is sourced from PubChem (CID 5055045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).