naphthalen-2-ylmethyl (E)-3-phenylprop-2-enimidothioate;hydrobromide

C20H18BrNS — CID 69118987

IUPACnaphthalen-2-ylmethyl (E)-3-phenylprop-2-enimidothioate;hydrobromide
SMILESBr.[H]/N=C(\C=C\c1ccccc1)SCc1ccc2ccccc2c1
InChIInChI=1S/C20H17NS.BrH/c21-20(13-11-16-6-2-1-3-7-16)22-15-17-10-12-18-8-4-5-9-19(18)14-17;/h1-14,21H,15H2;1H/b13-11+,21-20+;
InChIKeyCVNYACAHNUJYSG-WPFUVADGSA-N
MW384.34 g/mol
LogP6.34
Rot. Bonds4

About naphthalen-2-ylmethyl (E)-3-phenylprop-2-enimidothioate;hydrobromide

naphthalen-2-ylmethyl (E)-3-phenylprop-2-enimidothioate;hydrobromide (PubChem CID 69118987) has the molecular formula C20H18BrNS and a molecular weight of 384.34 g/mol. Its IUPAC name is naphthalen-2-ylmethyl (E)-3-phenylprop-2-enimidothioate;hydrobromide.

Molecular Properties

Compound Namenaphthalen-2-ylmethyl (E)-3-phenylprop-2-enimidothioate;hydrobromide
PubChem CID69118987
Molecular FormulaC20H18BrNS
Molecular Weight384.34 g/mol
Exact Mass383.03
IUPAC Namenaphthalen-2-ylmethyl (E)-3-phenylprop-2-enimidothioate;hydrobromide
SMILESBr.[H]/N=C(\C=C\c1ccccc1)SCc1ccc2ccccc2c1
InChIInChI=1S/C20H17NS.BrH/c21-20(13-11-16-6-2-1-3-7-16)22-15-17-10-12-18-8-4-5-9-19(18)14-17;/h1-14,21H,15H2;1H/b13-11+,21-20+;
InChIKeyCVNYACAHNUJYSG-WPFUVADGSA-N
XLogP6.34
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.34
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-ylmethyl 2-methylsulfanylethanimidothioate
CID 10759699
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CID 142424995
(E)-4-naphthalen-2-ylbut-2-enoic acid
CID 11789094
(E)-3-(4-ethylphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 19561296
1-(naphthalen-2-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1377016
2-(cyclopropylsulfanylmethyl)naphthalene
CID 142244232
1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 3869424
4-(naphthalen-2-ylmethylsulfanyl)phenol
CID 175432279
(E)-1-naphthalen-2-yl-3-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 10939059
2-(naphthalen-2-ylmethoxy)ethyl carbamimidate
CID 163811315
2-(naphthalen-2-ylmethyl)naphthalene
CID 14123480
[naphthalen-2-ylmethylsulfanyl(thiophen-2-yl)methylidene]azanium bromide
CID 10761259

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-ylmethyl (E)-3-phenylprop-2-enimidothioate;hydrobromide?
The IUPAC name of naphthalen-2-ylmethyl (E)-3-phenylprop-2-enimidothioate;hydrobromide (CID 69118987) is naphthalen-2-ylmethyl (E)-3-phenylprop-2-enimidothioate;hydrobromide.
What is the SMILES notation for naphthalen-2-ylmethyl (E)-3-phenylprop-2-enimidothioate;hydrobromide?
The canonical SMILES for naphthalen-2-ylmethyl (E)-3-phenylprop-2-enimidothioate;hydrobromide is Br.[H]/N=C(\C=C\c1ccccc1)SCc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-ylmethyl (E)-3-phenylprop-2-enimidothioate;hydrobromide?
The InChIKey is CVNYACAHNUJYSG-WPFUVADGSA-N. The full InChI is InChI=1S/C20H17NS.BrH/c21-20(13-11-16-6-2-1-3-7-16)22-15-17-10-12-18-8-4-5-9-19(18)14-17;/h1-14,21H,15H2;1H/b13-11+,21-20+;.
What are the key properties of naphthalen-2-ylmethyl (E)-3-phenylprop-2-enimidothioate;hydrobromide?
naphthalen-2-ylmethyl (E)-3-phenylprop-2-enimidothioate;hydrobromide has a molecular weight of 384.34 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-ylmethyl (E)-3-phenylprop-2-enimidothioate;hydrobromide is sourced from PubChem (CID 69118987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).